+------------------------------------------------------------------------------+ |____/\/\______/\/\__/\/\/\/\/\/\__/\/\____/\/\________________________________| |____/\/\/\__/\/\/\______/\/\______/\/\__/\/\________/\/\__________/\/\________| |____/\/\/\/\/\/\/\______/\/\______/\/\/\/\______/\/\/\/\/\/\__/\/\/\/\/\/\____| |____/\/\__/\__/\/\______/\/\______/\/\__/\/\________/\/\__________/\/\________| |____/\/\______/\/\______/\/\______/\/\____/\/\________________________________| +------------------------------------------------------------------------------+ | | | ____ ____ | | / \ / \ | | / \/ \ | | \ / | | \ / | | / \ | | / \ | | \ /\ / | | \____/ \____/ | | | | MTK++ 0.2.0 | | | | Copyright (C) 2005-2010 (see AUTHORS file for a list of contributors) | | | | MTK++ is free software; you can redistribute it and/or modify | | it under the terms of the GNU Lesser General Public License as published by | | the Free Software Foundation; either version 3 of the License, or | | (at your option) any later version. | | | | MTK++ is distributed in the hope that it will be useful, | | but WITHOUT ANY WARRANTY; without even the implied warranty of | | MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE. See the | | GNU Lessser General Public License for more details. | | | | You should have received a copy of the GNU Lesser General Public License | | along with this program. If not, see . | | | +------------------------------------------------------------------------------+ | | | This program uses the MTK++ package. | | | +------------------------------------------------------------------------------+ | | | prep2xml | | Martin B. Peters | | Copyright (c) 2005-2011 | | All Rights Reserved. | | | +------------------------------------------------------------------------------+ ### ### ### ### ### MTK++ Info ### ### Function: prep2xml ### ### Message: Read Element Data ### ### ### ### ### ### ### ### ### MTK++ ### ### Function: elementParser ### ### Message: Reading XML with TINYXML ### ### ### ### ### ### ### ### ### MTK++ Info ### ### Function: elementParser ### ### Message: Reading /amber11/dat/mtkpp/elements.xml ### ### ### ### ### ### ### ### ### MTK++ Info ### ### Function: prep2xml ### ### Message: Read Parameters ### ### ### ### ### ### ### ### ### MTK++ ### ### Function: paramParser ### ### Message: Reading XML with TINYXML ### ### ### ### ### ### ### ### ### MTK++ Info ### ### Function: paramParser ### ### Message: Reading /amber11/dat/mtkpp/parm94.xml ### ### ### ### ### ### ### ### ### MTK++ Info ### ### Function: paramParser ### ### Message: Reading /amber11/dat/mtkpp/parm_gaff.xml ### ### ### ### ### ### ### ### ### MTK++ Info ### ### Function: prep2xml ### ### Message: Read Libraries ### ### ### ### ### ### ### ### ### MTK++ Info ### ### Function: stdLibParser ### ### Message: Reading /amber11/dat/mtkpp/fragLib/terminal.xml ### ### ### ### ### ### ### ### ### MTK++ Info ### ### Function: stdLibParser ### ### Message: Reading /amber11/dat/mtkpp/fragLib/2PtLinkers.xml ### ### ### ### ### ### ### ### ### MTK++ Info ### ### Function: stdLibParser ### ### Message: Reading /amber11/dat/mtkpp/fragLib/3PtLinkers.xml ### ### ### ### ### ### ### ### ### MTK++ Info ### ### Function: stdLibParser ### ### Message: Reading /amber11/dat/mtkpp/fragLib/4PtLinkers.xml ### ### ### ### ### ### ### ### ### MTK++ Info ### ### Function: stdLibParser ### ### Message: Reading /amber11/dat/mtkpp/fragLib/5MemRings.xml ### ### ### ### ### ### ### ### ### MTK++ Info ### ### Function: stdLibParser ### ### Message: Reading /amber11/dat/mtkpp/fragLib/6MemRings.xml ### ### ### ### ### ### ### ### ### MTK++ Info ### ### Function: stdLibParser ### ### Message: Reading /amber11/dat/mtkpp/fragLib/fusedRings.xml ### ### ### ### ### ### ### ### ### MTK++ Info ### ### Function: stdLibParser ### ### Message: Reading /amber11/dat/mtkpp/fragLib/cores.xml ### ### ### ### ### ### ### ### ### MTK++ Info ### ### Function: stdLibParser ### ### Message: Reading /amber11/dat/mtkpp/fragLib/hcaII.xml ### ### ### ### ### ### ### ### ### MTK++ Info ### ### Function: prepParser ### ### Message: Read ### ### ### ### ### ### ### ### ### MTK++ Info ### ### Function: prepParser::Read ### ### Message: Atom Name Aliases |O5 | CNBB | O5 | |C9 | CNBB | C9 | |O3 | CNBB | O3 | |C4 | CNBB | C4 | |C10 | CNNB | C10| |H12 | CNNB | H12| |H11 | CNNB | H11| |H10 | CNNB | H10| |C6 | CNBB | C6 | |H6 | CNBB | H6 | |O1 | CNBB | O1 | |C5 | CNBB | C5 | |H5 | CNBB | H5 | |H4 | CNBB | H4 | |C1 | CNBB | C1 | |H2 | CNBB | H2 | |H1 | CNBB | H1 | |C2 | CNBB | C2 | |H3 | CNBB | H3 | |C3 | CNBB | C3 | |C7 | CNBB | C7 | |H9 | CNBB | H9 | |H8 | CNBB | H8 | |H7 | CNBB | H7 | |C8 | CNBB | C8 | |O2 | CNBB | O2 | |O4 | CNBB | O4 | ### ### ### ### ### ### ### ### ### MTK++ Info ### ### Function: stdFrag::generateCoordinates ### ### Message: ATOM 1 O5 XXX A 1A 1.462 2.660 -0.000 ATOM 2 C9 XXX A 1A 0.643 1.862 -0.508 ATOM 3 O3 XXX A 1A -0.307 2.109 -1.301 ATOM 4 C4 XXX A 1A 0.701 0.359 0.079 ATOM 5 C10 XXX A 1A 1.837 0.475 1.118 ATOM 6 H12 XXX A 1A 2.219 1.506 1.119 ATOM 7 H11 XXX A 1A 2.043 -0.439 1.692 ATOM 8 H10 XXX A 1A 2.748 0.781 0.598 ATOM 9 C6 XXX A 1A -0.238 -0.543 -0.758 ATOM 10 H6 XXX A 1A -1.094 0.016 -1.133 ATOM 11 O1 XXX A 1A -0.785 0.373 -1.722 ATOM 12 C5 XXX A 1A -0.539 -1.928 -0.108 ATOM 13 H5 XXX A 1A -1.396 -2.406 -0.604 ATOM 14 H4 XXX A 1A -0.044 -2.078 0.858 ATOM 15 C1 XXX A 1A 0.786 -2.691 -0.406 ATOM 16 H2 XXX A 1A 0.618 -3.500 -1.131 ATOM 17 H1 XXX A 1A 1.247 -3.132 0.484 ATOM 18 C2 XXX A 1A 1.618 -1.560 -1.073 ATOM 19 H3 XXX A 1A 2.421 -1.890 -1.732 ATOM 20 C3 XXX A 1A 0.847 -0.204 -1.167 ATOM 21 C7 XXX A 1A -0.577 -0.294 -0.583 ATOM 22 H9 XXX A 1A -0.988 0.717 -0.537 ATOM 23 H8 XXX A 1A -1.263 -0.950 -1.137 ATOM 24 H7 XXX A 1A -0.769 -1.312 -0.210 ATOM 25 C8 XXX A 1A 1.941 0.980 -1.318 ATOM 26 O2 XXX A 1A 3.142 0.612 -1.316 ATOM 27 O4 XXX A 1A 1.642 2.075 -0.776 ### ### ### ### ### ### ### ### ### MTK++ Info ### ### Function: prep2xml ### ### Message: Determine Hybridization And Bond Orders:Labute Algorithm ### ### ### ### ### ### ### ### ### MTK++ Info ### ### Function: hybridize::readParameters ### ### Message: Reading Labute Parameter File: /amber11/dat/mtkpp/hybridize/labute.txt SMALLEST OUT-OF-PLANE DIHEDRAL: 17 SINGLE BONDS: C-C = 1.54 C-N = 1.47 C-O = 1.43 C-Si = 1.86 C-P = 1.85 C-S = 1.75 C-Se = 1.97 N-N = 1.45 N-O = 1.43 N-Si = 1.75 N-P = 1.68 N-S = 1.76 N-Se = 1.85 O-O = 1.47 O-Si = 1.63 O-P = 1.57 O-S = 1.57 O-Se = 1.97 Si-Si = 2.36 Si-P = 2.26 Si-S = 2.15 Si-Se = 2.42 P-P = 2.26 P-S = 2.07 P-Se = 2.27 S-S = 2.05 S-Se = 2.19 Se-Se = 2.34 LOG LIKELIHOOD RATIOS: C-O = [1.3,4.0,4.0] C-N = [-6.9,4.0,4.0] C = [0.0,4.0,4.0] N-C-O = [-2.4,-0.8,-7.0] N-C-N = [-1.4,1.3,-3.0] N = [1.2,1.2,0.0] O-C-O = [4.2,-8.1,-20.0] O-C-N = [4.2,-8.1,-20.0] O = [0.2,-6.5,-20.0] EDGE WEIGHT PARAMETERS: 0.12,0.25 TRIPLE BOND PARAMETER: 0.25 ### ### ### ### ### ### ### ### ### MTK++ Info ### ### Function: hybridize::runLabute Step 3 ### ### Message: Atom # (I), Atom Symbol (S), # BONDED (K), DIMENSION (D), CONNECTIONS (Q), ATOMIC # (Z), GROUP (G), HYBRIDIZATION (H) I=1 S=O K=1 D=1 Q=1 Z=8 G=16 H=0 I=2 S=C K=3 D=2 Q=3 Z=6 G=14 H=0 I=3 S=O K=1 D=1 Q=1 Z=8 G=16 H=0 I=4 S=C K=4 D=3 Q=4 Z=6 G=14 H=4 I=5 S=C K=4 D=3 Q=4 Z=6 G=14 H=4 I=6 S=H K=1 D=1 Q=1 Z=1 G=1 H=4 I=7 S=H K=1 D=1 Q=1 Z=1 G=1 H=4 I=8 S=H K=1 D=1 Q=1 Z=1 G=1 H=4 I=9 S=C K=4 D=3 Q=4 Z=6 G=14 H=4 I=10 S=H K=1 D=1 Q=1 Z=1 G=1 H=4 I=11 S=O K=2 D=2 Q=2 Z=8 G=16 H=4 I=12 S=C K=4 D=3 Q=4 Z=6 G=14 H=4 I=13 S=H K=1 D=1 Q=1 Z=1 G=1 H=4 I=14 S=H K=1 D=1 Q=1 Z=1 G=1 H=4 I=15 S=C K=4 D=3 Q=4 Z=6 G=14 H=4 I=16 S=H K=1 D=1 Q=1 Z=1 G=1 H=4 I=17 S=H K=1 D=1 Q=1 Z=1 G=1 H=4 I=18 S=C K=4 D=3 Q=4 Z=6 G=14 H=4 I=19 S=H K=1 D=1 Q=1 Z=1 G=1 H=4 I=20 S=C K=4 D=3 Q=4 Z=6 G=14 H=4 I=21 S=C K=4 D=3 Q=4 Z=6 G=14 H=4 I=22 S=H K=1 D=1 Q=1 Z=1 G=1 H=4 I=23 S=H K=1 D=1 Q=1 Z=1 G=1 H=4 I=24 S=H K=1 D=1 Q=1 Z=1 G=1 H=4 I=25 S=C K=3 D=3 Q=3 Z=6 G=14 H=4 I=26 S=O K=1 D=1 Q=1 Z=8 G=16 H=4 I=27 S=O K=1 D=1 Q=1 Z=8 G=16 H=4 Bond #, Atom # (I) - Atom # (J), Bond Type 1 2-1 0 2 3-2 0 3 4-2 0 4 5-4 0 5 9-4 0 6 20-4 0 7 6-5 0 8 7-5 0 9 8-5 0 10 10-9 0 11 11-9 0 12 12-9 0 13 18-11 0 14 13-12 0 15 14-12 0 16 15-12 0 17 16-15 0 18 17-15 0 19 18-15 0 20 19-18 0 21 20-18 0 22 21-20 0 23 25-20 0 24 22-21 0 25 23-21 0 26 24-21 0 27 26-25 0 28 27-25 0 ### ### ### ### ### ### ### ### ### MTK++ Info ### ### Function: hybridize::runLabute Step 4 ### ### Message: Bond 4-2 is single Bond 5-4 is single Bond 9-4 is single Bond 20-4 is single Bond 6-5 is single Bond 7-5 is single Bond 8-5 is single Bond 10-9 is single Bond 11-9 is single Bond 12-9 is single Bond 18-11 is single Bond 13-12 is single Bond 14-12 is single Bond 15-12 is single Bond 16-15 is single Bond 17-15 is single Bond 18-15 is single Bond 19-18 is single Bond 20-18 is single Bond 21-20 is single Bond 25-20 is single Bond 22-21 is single Bond 23-21 is single Bond 24-21 is single Bond 26-25 is single Bond 27-25 is single ### ### ### ### ### ### ### ### ### MTK++ Info ### ### Function: hybridize::runLabute Step 5 ### ### Message: Setting bond 4-2 to planar. Smallest out of plane dihedral = 0.390349 Setting bond 9-4 to planar. Smallest out of plane dihedral = 0.455049 Setting bond 11-9 to single. Smallest out of plane dihedral = 65.9158 Setting bond 12-9 to single. Smallest out of plane dihedral = 54.7456 Setting bond 18-11 to single. Smallest out of plane dihedral = 38.732 Setting bond 15-12 to planar. Smallest out of plane dihedral = 3.961 Setting bond 18-15 to planar. Smallest out of plane dihedral = 0.14304 Setting bond 20-18 to planar. Smallest out of plane dihedral = 0.390349 Setting bond 25-20 to planar. Smallest out of plane dihedral = 0.712095 ### ### ### ### ### ### ### ### ### MTK++ Info ### ### Function: hybridize::runLabute Step 5B ### ### Message: Setting atom 2 to planar. Improper dihedral = 171.397 ### ### ### ### ### ### ### ### ### MTK++ Info ### ### Function: hybridize::runLabute Step 6 ### ### Message: Setting bond 4-2 to single. Dist = 1.615, Std Dist = 1.49 Setting bond 5-4 to single. Dist = 1.543, Std Dist = 1.49 Setting bond 9-4 to single. Dist = 1.548, Std Dist = 1.49 Setting bond 11-9 to single. Dist = 1.438, Std Dist = 1.38 Setting bond 12-9 to single. Dist = 1.559, Std Dist = 1.49 Setting bond 18-11 to single. Dist = 3.15199, Std Dist = 1.38 Setting bond 15-12 to single. Dist = 1.558, Std Dist = 1.49 Setting bond 18-15 to single. Dist = 1.554, Std Dist = 1.49 Setting bond 20-18 to single. Dist = 1.563, Std Dist = 1.49 Setting bond 21-20 to single. Dist = 1.542, Std Dist = 1.49 Setting bond 25-20 to single. Dist = 1.619, Std Dist = 1.49 ### ### ### ### ### ### ### ### ### MTK++ Info ### ### Function: hybridize::runLabute Step 7 ### ### Message: Setting atom 2 to sp3. ### ### ### ### ### ### ### ### ### MTK++ Info ### ### Function: hybridize::runLabute Step 8 ### ### Message: Subgraph: 1 2 (4) 1 (4.2) 3 (4.2) 2-1 (10.2); 2-3 (10.2); ### ### ### ### ### ### ### ### ### MTK++ Info ### ### Function: hybridize::runLabute Step 8 (Maximum Weighted Matching Algorithm) ### ### Message: Match: 1 2 1 2-1; ### ### ### ### ### ### ### ### ### MTK++ Info ### ### Function: hybridize::runLabute Steps 9.0 to 9.4 ### ### Message: The formal charge of atom i, f_i, is calculated as follows: f_i = c_i - o_i + b_i where: c_i = atom group in periodic table o_i = nominal octet (2 for hydrogen, 6 for boron, 8 for carbon and all other sp3 atoms in groups 5,6,7,8) b_i = sum of the atom bond orders 1 FC_i = 0 c_i = 6 o_i = 8 b_i = 2 2 FC_i = 0 c_i = 4 o_i = 8 b_i = 4 3 FC_i = -1 c_i = 6 o_i = 8 b_i = 1 4 FC_i = 0 c_i = 4 o_i = 8 b_i = 4 5 FC_i = 0 c_i = 4 o_i = 8 b_i = 4 6 FC_i = 0 c_i = 1 o_i = 2 b_i = 1 7 FC_i = 0 c_i = 1 o_i = 2 b_i = 1 8 FC_i = 0 c_i = 1 o_i = 2 b_i = 1 9 FC_i = 0 c_i = 4 o_i = 8 b_i = 4 10 FC_i = 0 c_i = 1 o_i = 2 b_i = 1 11 FC_i = 0 c_i = 6 o_i = 8 b_i = 2 12 FC_i = 0 c_i = 4 o_i = 8 b_i = 4 13 FC_i = 0 c_i = 1 o_i = 2 b_i = 1 14 FC_i = 0 c_i = 1 o_i = 2 b_i = 1 15 FC_i = 0 c_i = 4 o_i = 8 b_i = 4 16 FC_i = 0 c_i = 1 o_i = 2 b_i = 1 17 FC_i = 0 c_i = 1 o_i = 2 b_i = 1 18 FC_i = 0 c_i = 4 o_i = 8 b_i = 4 19 FC_i = 0 c_i = 1 o_i = 2 b_i = 1 20 FC_i = 0 c_i = 4 o_i = 8 b_i = 4 21 FC_i = 0 c_i = 4 o_i = 8 b_i = 4 22 FC_i = 0 c_i = 1 o_i = 2 b_i = 1 23 FC_i = 0 c_i = 1 o_i = 2 b_i = 1 24 FC_i = 0 c_i = 1 o_i = 2 b_i = 1 25 FC_i = -1 c_i = 4 o_i = 8 b_i = 3 26 FC_i = -1 c_i = 6 o_i = 8 b_i = 1 27 FC_i = -1 c_i = 6 o_i = 8 b_i = 1 ### ### ### ### ### ### ### ### ### MTK++ Info ### ### Function: hybridize::runLabute Step 9.5 ### ### Message: Setting Formal Charge of 3 to 0 Setting Formal Charge of 25 to 0 Setting Formal Charge of 26 to 0 Setting Formal Charge of 27 to 0 ### ### ### ### ### ### ### ### ### MTK++ Info ### ### Function: hybridize::runLabute Final Step ### ### Message: FINAL :: FORMAL CHARGES | HYBRIDIZATIONS 1 0 3 2 0 3 3 0 4 4 0 4 5 0 4 6 0 4 7 0 4 8 0 4 9 0 4 10 0 4 11 0 4 12 0 4 13 0 4 14 0 4 15 0 4 16 0 4 17 0 4 18 0 4 19 0 4 20 0 4 21 0 4 22 0 4 23 0 4 24 0 4 25 0 4 26 0 4 27 0 4 FINAL :: BOND ORDERS # I-J Type FileID_I FileID_J 1 2-1 2 2-1 2 3-2 1 3-2 3 4-2 1 4-2 4 5-4 1 5-4 5 9-4 1 9-4 6 20-4 1 20-4 7 6-5 1 6-5 8 7-5 1 7-5 9 8-5 1 8-5 10 10-9 1 10-9 11 11-9 1 11-9 12 12-9 1 12-9 13 18-11 1 18-11 14 13-12 1 13-12 15 14-12 1 14-12 16 15-12 1 15-12 17 16-15 1 16-15 18 17-15 1 17-15 19 18-15 1 18-15 20 19-18 1 19-18 21 20-18 1 20-18 22 21-20 1 21-20 23 25-20 1 25-20 24 22-21 1 22-21 25 23-21 1 23-21 26 24-21 1 24-21 27 26-25 1 26-25 28 27-25 1 27-25 ### ### ### ### ### ### ### ### ### MTK++ Info ### ### Function: prep2xml ### ### Message: Assign angles, torsions, and impropers ### ### ### ### ### ### ### ### ### MTK++ Info ### ### Function: connections::assignAngles ### ### Message: Molecule # 1 55 angles were added ### ### ### ### ### ### ### ### ### MTK++ Info ### ### Function: connections::assignTorsions ### ### Message: Molecule # 1 ### ### ### ### ### ### ### ### ### MTK++ Info ### ### Function: connections::assignTorsions ### ### Message: 90 torsions were added ### ### ### ### ### ### ### ### ### MTK++ Info ### ### Function: connections::assignImpropers ### ### Message: Molecule # 1 ### ### ### ### ### ### ### ### ### MTK++ Info ### ### Function: prep2xml ### ### Message: Determine ring structure ### ### ### ### ### ### ### ### ### MTK++ Info ### ### Function: molecule::addRing ### ### Message: 9-4 type = 1 topology = 1 11-9 type = 1 topology = 1 18-11 type = 1 topology = 1 20-18 type = 1 topology = 1 20-4 type = 1 topology = 1 ### ### ### ### ### ### ### ### ### MTK++ Info ### ### Function: molecule::addRing ### ### Message: 11-9 type = 1 topology = 1 12-9 type = 1 topology = 1 15-12 type = 1 topology = 1 18-15 type = 1 topology = 1 18-11 type = 1 topology = 1 ### ### ### ### ### ### ### ### ### MTK++ Info ### ### Function: rings::determine ### ### Message: Number of Rings = 2 ### ### ### ### ### ### ### ### ### MTK++ Info ### ### Function: prep2xml ### ### Message: Set molecule in solution ### ### ### ### ### ### ### ### ### MTK++ Warning ### ### Function: molecule::setInSolution ### ### Message: Mol: UNK Found carboxylic acid. Setting charge to -1. ### ### ### ### ### ### ### ### ### MTK++ Info ### ### Function: prep2xml ### ### Message: Generate Simple Fingerprint ### ### ### ### ### ### ### ### ### MTK++ Info ### ### Function: fingerPrint::generateSimpleFP ### ### Message: Molecule: UNK ### ### ### ### ### ### ### ### ### MTK++ Info ### ### Function: prep2xml ### ### Message: Generate Adjacency Matrix for functional group recognition ### ### ### ### ### ### ### ### ### MTK++ Info ### ### Function: prep2xml ### ### Message: Determine Functional Groups ### ### ### ### ### ### ### ### ### MTK++ Info ### ### Function: functionalize::run ### ### Message: Begin ### ### ### ### ### ### ### ### ### MTK++ Info ### ### Function: functionalize::run ### ### Message: Check if the NHEt functional group is in the molecule. match = -3 No fingerprint match for NHEt and NHE ### ### ### ### ### ### ### ### ### MTK++ Info ### ### Function: functionalize::run ### ### Message: Check if the NHMe functional group is in the molecule. match = -3 No fingerprint match for NHMe and NHM ### ### ### ### ### ### ### ### ### MTK++ Info ### ### Function: functionalize::run ### ### Message: Check if the NHPr functional group is in the molecule. match = -3 No fingerprint match for NHPr and NHP ### ### ### ### ### ### ### ### ### MTK++ Info ### ### Function: functionalize::run ### ### Message: Check if the NHiPr functional group is in the molecule. match = -3 No fingerprint match for NHiPr and NHI ### ### ### ### ### ### ### ### ### MTK++ Info ### ### Function: functionalize::run ### ### Message: Check if the NMe2 functional group is in the molecule. match = -3 No fingerprint match for NMe2 and NM2 ### ### ### ### ### ### ### ### ### MTK++ Info ### ### Function: functionalize::run ### ### Message: Check if the OEt functional group is in the molecule. FRAGMENT ATOM 1 NOT MATCHED FRAGMENT ATOM KIND 3 A fingerprint match but there is no OEt OET ### ### ### ### ### ### ### ### ### MTK++ Info ### ### Function: functionalize::run ### ### Message: Check if the OMe functional group is in the molecule. FRAGMENT ATOM 1 NOT MATCHED FRAGMENT ATOM KIND 3 FRAGMENT ATOM 2 NOT MATCHED FRAGMENT ATOM KIND 2 A fingerprint match but there is no OMe OME ### ### ### ### ### ### ### ### ### MTK++ Info ### ### Function: functionalize::run ### ### Message: Check if the n-butyl functional group is in the molecule. FRAGMENT ATOM 1 NOT MATCHED FRAGMENT ATOM KIND 3 FRAGMENT ATOM 4 NOT MATCHED FRAGMENT ATOM KIND 3 FRAGMENT ATOM 5 NOT MATCHED FRAGMENT ATOM KIND 3 A fingerprint match but there is no n-butyl NBL ### ### ### ### ### ### ### ### ### MTK++ Info ### ### Function: functionalize::run ### ### Message: Check if the sec-butyl functional group is in the molecule. FRAGMENT ATOM 1 NOT MATCHED FRAGMENT ATOM KIND 3 FRAGMENT ATOM 7 NOT MATCHED FRAGMENT ATOM KIND 3 A fingerprint match but there is no sec-butyl SBL ### ### ### ### ### ### ### ### ### MTK++ Info ### ### Function: functionalize::run ### ### Message: Check if the iso-butyl functional group is in the molecule. FRAGMENT ATOM 1 NOT MATCHED FRAGMENT ATOM KIND 3 FRAGMENT ATOM 4 NOT MATCHED FRAGMENT ATOM KIND 3 A fingerprint match but there is no iso-butyl IBL ### ### ### ### ### ### ### ### ### MTK++ Info ### ### Function: functionalize::run ### ### Message: Check if the tButyl functional group is in the molecule. FRAGMENT ATOM 1 NOT MATCHED FRAGMENT ATOM KIND 3 A fingerprint match but there is no tButyl TBL ### ### ### ### ### ### ### ### ### MTK++ Info ### ### Function: functionalize::run ### ### Message: Check if the alkyne functional group is in the molecule. match = -3 No fingerprint match for alkyne and TLK ### ### ### ### ### ### ### ### ### MTK++ Info ### ### Function: functionalize::run ### ### Message: Check if the OPr functional group is in the molecule. FRAGMENT ATOM 1 NOT MATCHED FRAGMENT ATOM KIND 3 FRAGMENT ATOM 2 NOT MATCHED FRAGMENT ATOM KIND 3 FRAGMENT ATOM 3 NOT MATCHED FRAGMENT ATOM KIND 3 A fingerprint match but there is no OPr OPR ### ### ### ### ### ### ### ### ### MTK++ Info ### ### Function: functionalize::run ### ### Message: Check if the OiPr functional group is in the molecule. FRAGMENT ATOM 1 NOT MATCHED FRAGMENT ATOM KIND 3 FRAGMENT ATOM 2 NOT MATCHED FRAGMENT ATOM KIND 3 A fingerprint match but there is no OiPr OIP ### ### ### ### ### ### ### ### ### MTK++ Info ### ### Function: functionalize::run ### ### Message: Check if the SEt functional group is in the molecule. match = -3 No fingerprint match for SEt and SET ### ### ### ### ### ### ### ### ### MTK++ Info ### ### Function: functionalize::run ### ### Message: Check if the SMe functional group is in the molecule. match = -3 No fingerprint match for SMe and SME ### ### ### ### ### ### ### ### ### MTK++ Info ### ### Function: functionalize::run ### ### Message: Check if the SPr functional group is in the molecule. match = -3 No fingerprint match for SPr and SPR ### ### ### ### ### ### ### ### ### MTK++ Info ### ### Function: functionalize::run ### ### Message: Check if the SiPr functional group is in the molecule. match = -3 No fingerprint match for SiPr and SIP ### ### ### ### ### ### ### ### ### MTK++ Info ### ### Function: functionalize::run ### ### Message: Check if the acylBromide functional group is in the molecule. match = -3 No fingerprint match for acylBromide and ACB ### ### ### ### ### ### ### ### ### MTK++ Info ### ### Function: functionalize::run ### ### Message: Check if the acylIodide functional group is in the molecule. match = -3 No fingerprint match for acylIodide and ACI ### ### ### ### ### ### ### ### ### MTK++ Info ### ### Function: functionalize::run ### ### Message: Check if the acylChloride functional group is in the molecule. match = -3 No fingerprint match for acylChloride and ACC ### ### ### ### ### ### ### ### ### MTK++ Info ### ### Function: functionalize::run ### ### Message: Check if the acylCyanide functional group is in the molecule. match = -3 No fingerprint match for acylCyanide and ACY ### ### ### ### ### ### ### ### ### MTK++ Info ### ### Function: functionalize::run ### ### Message: Check if the acylFluoride functional group is in the molecule. match = -3 No fingerprint match for acylFluoride and ACF ### ### ### ### ### ### ### ### ### MTK++ Info ### ### Function: functionalize::run ### ### Message: Check if the aldehyde functional group is in the molecule. FRAGMENT ATOM 1 NOT MATCHED FRAGMENT ATOM KIND 3 A fingerprint match but there is no aldehyde ALD ### ### ### ### ### ### ### ### ### MTK++ Info ### ### Function: functionalize::run ### ### Message: Check if the vinyl functional group is in the molecule. match = -3 No fingerprint match for vinyl and AK1 ### ### ### ### ### ### ### ### ### MTK++ Info ### ### Function: functionalize::run ### ### Message: Check if the alphaHydroxyAcid functional group is in the molecule. match = -3 No fingerprint match for alphaHydroxyAcid and AHA ### ### ### ### ### ### ### ### ### MTK++ Info ### ### Function: functionalize::run ### ### Message: Check if the amidine functional group is in the molecule. match = -3 No fingerprint match for amidine and AMD ### ### ### ### ### ### ### ### ### MTK++ Info ### ### Function: functionalize::run ### ### Message: Check if the azide functional group is in the molecule. match = -3 No fingerprint match for azide and AZD ### ### ### ### ### ### ### ### ### MTK++ Info ### ### Function: functionalize::run ### ### Message: Check if the boronicAcid functional group is in the molecule. match = -3 No fingerprint match for boronicAcid and BOA ### ### ### ### ### ### ### ### ### MTK++ Info ### ### Function: functionalize::run ### ### Message: Check if the carboxylate functional group is in the molecule. Found ### ### ### ### ### ### ### ### ### MTK++ Info ### ### Function: molecule::addFunctionalGroup ### ### Message: carboxylate ### ### ### ### ### ### ### ### ### MTK++ Info ### ### Function: molecule::addFunctionalGroup ### ### Message: carboxylate ### ### ### ### ### ### ### ### ### MTK++ Info ### ### Function: molecule::addFunctionalGroup ### ### Message: carboxylate ### ### ### ### ### ### ### ### ### MTK++ Info ### ### Function: molecule::addFunctionalGroup ### ### Message: carboxylate ### ### ### ### ### ### ### ### ### MTK++ Info ### ### Function: functionalize::run ### ### Message: Check if the carboxylicAcid functional group is in the molecule. match = -3 No fingerprint match for carboxylicAcid and CAA ### ### ### ### ### ### ### ### ### MTK++ Info ### ### Function: functionalize::run ### ### Message: Check if the carboxylicAcidAzide functional group is in the molecule. match = -3 No fingerprint match for carboxylicAcidAzide and CAZ ### ### ### ### ### ### ### ### ### MTK++ Info ### ### Function: functionalize::run ### ### Message: Check if the cyanate functional group is in the molecule. match = -3 No fingerprint match for cyanate and CYN ### ### ### ### ### ### ### ### ### MTK++ Info ### ### Function: functionalize::run ### ### Message: Check if the dithioCarboxylate functional group is in the molecule. match = -3 No fingerprint match for dithioCarboxylate and DTC ### ### ### ### ### ### ### ### ### MTK++ Info ### ### Function: functionalize::run ### ### Message: Check if the dithioCarboxylicAcid functional group is in the molecule. match = -3 No fingerprint match for dithioCarboxylicAcid and TCS ### ### ### ### ### ### ### ### ### MTK++ Info ### ### Function: functionalize::run ### ### Message: Check if the hydroperoxide functional group is in the molecule. match = -3 No fingerprint match for hydroperoxide and HPO ### ### ### ### ### ### ### ### ### MTK++ Info ### ### Function: functionalize::run ### ### Message: Check if the hydroxamicAcid functional group is in the molecule. match = -3 No fingerprint match for hydroxamicAcid and HOA ### ### ### ### ### ### ### ### ### MTK++ Info ### ### Function: functionalize::run ### ### Message: Check if the isoThioCyanate functional group is in the molecule. match = -3 No fingerprint match for isoThioCyanate and ITC ### ### ### ### ### ### ### ### ### MTK++ Info ### ### Function: functionalize::run ### ### Message: Check if the isocyanate functional group is in the molecule. match = -3 No fingerprint match for isocyanate and ICY ### ### ### ### ### ### ### ### ### MTK++ Info ### ### Function: functionalize::run ### ### Message: Check if the isonitrile functional group is in the molecule. match = -3 No fingerprint match for isonitrile and INI ### ### ### ### ### ### ### ### ### MTK++ Info ### ### Function: functionalize::run ### ### Message: Check if the nitrate functional group is in the molecule. match = -3 No fingerprint match for nitrate and NRA ### ### ### ### ### ### ### ### ### MTK++ Info ### ### Function: functionalize::run ### ### Message: Check if the nitrile functional group is in the molecule. match = -3 No fingerprint match for nitrile and NIT ### ### ### ### ### ### ### ### ### MTK++ Info ### ### Function: functionalize::run ### ### Message: Check if the nitrite functional group is in the molecule. match = -3 No fingerprint match for nitrite and NRT ### ### ### ### ### ### ### ### ### MTK++ Info ### ### Function: functionalize::run ### ### Message: Check if the nitro functional group is in the molecule. match = -3 No fingerprint match for nitro and NRO ### ### ### ### ### ### ### ### ### MTK++ Info ### ### Function: functionalize::run ### ### Message: Check if the nitroso functional group is in the molecule. match = -3 No fingerprint match for nitroso and NRS ### ### ### ### ### ### ### ### ### MTK++ Info ### ### Function: functionalize::run ### ### Message: Check if the phosphonicAcid functional group is in the molecule. match = -3 No fingerprint match for phosphonicAcid and PPA ### ### ### ### ### ### ### ### ### MTK++ Info ### ### Function: functionalize::run ### ### Message: Check if the phosphoricAcid functional group is in the molecule. match = -3 No fingerprint match for phosphoricAcid and PP2 ### ### ### ### ### ### ### ### ### MTK++ Info ### ### Function: functionalize::run ### ### Message: Check if the phosphate functional group is in the molecule. match = -3 No fingerprint match for phosphate and PP3 ### ### ### ### ### ### ### ### ### MTK++ Info ### ### Function: functionalize::run ### ### Message: Check if the primAlcohol functional group is in the molecule. match = -3 No fingerprint match for primAlcohol and POL ### ### ### ### ### ### ### ### ### MTK++ Info ### ### Function: functionalize::run ### ### Message: Check if the primAldimine functional group is in the molecule. match = -3 No fingerprint match for primAldimine and PAD ### ### ### ### ### ### ### ### ### MTK++ Info ### ### Function: functionalize::run ### ### Message: Check if the primAmide functional group is in the molecule. match = -3 No fingerprint match for primAmide and PMD ### ### ### ### ### ### ### ### ### MTK++ Info ### ### Function: functionalize::run ### ### Message: Check if the primAmine functional group is in the molecule. match = -3 No fingerprint match for primAmine and PAM ### ### ### ### ### ### ### ### ### MTK++ Info ### ### Function: functionalize::run ### ### Message: Check if the NH3 functional group is in the molecule. match = -3 No fingerprint match for NH3 and NH3 ### ### ### ### ### ### ### ### ### MTK++ Info ### ### Function: functionalize::run ### ### Message: Check if the sulfenicAcid functional group is in the molecule. match = -3 No fingerprint match for sulfenicAcid and SEA ### ### ### ### ### ### ### ### ### MTK++ Info ### ### Function: functionalize::run ### ### Message: Check if the sulfenicAcidBromide functional group is in the molecule. match = -3 No fingerprint match for sulfenicAcidBromide and SAB ### ### ### ### ### ### ### ### ### MTK++ Info ### ### Function: functionalize::run ### ### Message: Check if the sulfenicAcidIodide functional group is in the molecule. match = -3 No fingerprint match for sulfenicAcidIodide and SAI ### ### ### ### ### ### ### ### ### MTK++ Info ### ### Function: functionalize::run ### ### Message: Check if the sulfenicAcidChloride functional group is in the molecule. match = -3 No fingerprint match for sulfenicAcidChloride and SAC ### ### ### ### ### ### ### ### ### MTK++ Info ### ### Function: functionalize::run ### ### Message: Check if the sulfenicAcidFluoride functional group is in the molecule. match = -3 No fingerprint match for sulfenicAcidFluoride and SAF ### ### ### ### ### ### ### ### ### MTK++ Info ### ### Function: functionalize::run ### ### Message: Check if the sulfinicAcid functional group is in the molecule. match = -3 No fingerprint match for sulfinicAcid and SIA ### ### ### ### ### ### ### ### ### MTK++ Info ### ### Function: functionalize::run ### ### Message: Check if the sulfinicAcidBromide functional group is in the molecule. match = -3 No fingerprint match for sulfinicAcidBromide and SIB ### ### ### ### ### ### ### ### ### MTK++ Info ### ### Function: functionalize::run ### ### Message: Check if the sulfinicAcidIodide functional group is in the molecule. match = -3 No fingerprint match for sulfinicAcidIodide and SII ### ### ### ### ### ### ### ### ### MTK++ Info ### ### Function: functionalize::run ### ### Message: Check if the sulfinicAcidChloride functional group is in the molecule. match = -3 No fingerprint match for sulfinicAcidChloride and SIC ### ### ### ### ### ### ### ### ### MTK++ Info ### ### Function: functionalize::run ### ### Message: Check if the sulfinicAcidFluoride functional group is in the molecule. match = -3 No fingerprint match for sulfinicAcidFluoride and SIF ### ### ### ### ### ### ### ### ### MTK++ Info ### ### Function: functionalize::run ### ### Message: Check if the sulfonicAcid functional group is in the molecule. match = -3 No fingerprint match for sulfonicAcid and SNA ### ### ### ### ### ### ### ### ### MTK++ Info ### ### Function: functionalize::run ### ### Message: Check if the sulfonicAcidBromide functional group is in the molecule. match = -3 No fingerprint match for sulfonicAcidBromide and SOB ### ### ### ### ### ### ### ### ### MTK++ Info ### ### Function: functionalize::run ### ### Message: Check if the sulfonicAcidIodide functional group is in the molecule. match = -3 No fingerprint match for sulfonicAcidIodide and SOI ### ### ### ### ### ### ### ### ### MTK++ Info ### ### Function: functionalize::run ### ### Message: Check if the sulfonicAcidChloride functional group is in the molecule. match = -3 No fingerprint match for sulfonicAcidChloride and SOC ### ### ### ### ### ### ### ### ### MTK++ Info ### ### Function: functionalize::run ### ### Message: Check if the sulfonicAcidFluoride functional group is in the molecule. match = -3 No fingerprint match for sulfonicAcidFluoride and SOF ### ### ### ### ### ### ### ### ### MTK++ Info ### ### Function: functionalize::run ### ### Message: Check if the thioAldehyde functional group is in the molecule. match = -3 No fingerprint match for thioAldehyde and TAD ### ### ### ### ### ### ### ### ### MTK++ Info ### ### Function: functionalize::run ### ### Message: Check if the thioCarboxylate functional group is in the molecule. match = -3 No fingerprint match for thioCarboxylate and TCA ### ### ### ### ### ### ### ### ### MTK++ Info ### ### Function: functionalize::run ### ### Message: Check if the thioCarboxylicAcid functional group is in the molecule. match = -3 No fingerprint match for thioCarboxylicAcid and TCO ### ### ### ### ### ### ### ### ### MTK++ Info ### ### Function: functionalize::run ### ### Message: Check if the thioCyanate functional group is in the molecule. match = -3 No fingerprint match for thioCyanate and TCY ### ### ### ### ### ### ### ### ### MTK++ Info ### ### Function: functionalize::run ### ### Message: Check if the thiol functional group is in the molecule. match = -3 No fingerprint match for thiol and RSH ### ### ### ### ### ### ### ### ### MTK++ Info ### ### Function: functionalize::run ### ### Message: Check if the trichloromethane functional group is in the molecule. match = -3 No fingerprint match for trichloromethane and 3CM ### ### ### ### ### ### ### ### ### MTK++ Info ### ### Function: functionalize::run ### ### Message: Check if the trifluoromethane functional group is in the molecule. match = -3 No fingerprint match for trifluoromethane and 3FM ### ### ### ### ### ### ### ### ### MTK++ Info ### ### Function: functionalize::run ### ### Message: Check if the aroAlcohol functional group is in the molecule. match = -3 No fingerprint match for aroAlcohol and ARA ### ### ### ### ### ### ### ### ### MTK++ Info ### ### Function: functionalize::run ### ### Message: Check if the isopropyl functional group is in the molecule. FRAGMENT ATOM 1 NOT MATCHED FRAGMENT ATOM KIND 3 A fingerprint match but there is no isopropyl IPL ### ### ### ### ### ### ### ### ### MTK++ Info ### ### Function: functionalize::run ### ### Message: Check if the propyl functional group is in the molecule. FRAGMENT ATOM 1 NOT MATCHED FRAGMENT ATOM KIND 3 FRAGMENT ATOM 4 NOT MATCHED FRAGMENT ATOM KIND 3 A fingerprint match but there is no propyl PYL ### ### ### ### ### ### ### ### ### MTK++ Info ### ### Function: functionalize::run ### ### Message: Check if the ethyl functional group is in the molecule. FRAGMENT ATOM 1 NOT MATCHED FRAGMENT ATOM KIND 3 A fingerprint match but there is no ethyl ETH ### ### ### ### ### ### ### ### ### MTK++ Info ### ### Function: functionalize::run ### ### Message: Check if the methyl functional group is in the molecule. Found ### ### ### ### ### ### ### ### ### MTK++ Info ### ### Function: molecule::addFunctionalGroup ### ### Message: methyl ### ### ### ### ### ### ### ### ### MTK++ Info ### ### Function: molecule::addFunctionalGroup ### ### Message: methyl ### ### ### ### ### ### ### ### ### MTK++ Info ### ### Function: molecule::addFunctionalGroup ### ### Message: methyl ### ### ### ### ### ### ### ### ### MTK++ Info ### ### Function: molecule::addFunctionalGroup ### ### Message: methyl ### ### ### ### ### ### ### ### ### MTK++ Info ### ### Function: molecule::addFunctionalGroup ### ### Message: methyl ### ### ### ### ### ### ### ### ### MTK++ Info ### ### Function: molecule::addFunctionalGroup ### ### Message: methyl ### ### ### ### ### ### ### ### ### MTK++ Info ### ### Function: molecule::addFunctionalGroup ### ### Message: methyl ### ### ### ### ### ### ### ### ### MTK++ Info ### ### Function: molecule::addFunctionalGroup ### ### Message: methyl ### ### ### ### ### ### ### ### ### MTK++ Info ### ### Function: molecule::addFunctionalGroup ### ### Message: methyl ### ### ### ### ### ### ### ### ### MTK++ Info ### ### Function: molecule::addFunctionalGroup ### ### Message: methyl ### ### ### ### ### ### ### ### ### MTK++ Info ### ### Function: molecule::addFunctionalGroup ### ### Message: methyl ### ### ### ### ### ### ### ### ### MTK++ Info ### ### Function: molecule::addFunctionalGroup ### ### Message: methyl ### ### ### ### ### ### ### ### ### MTK++ Info ### ### Function: functionalize::run ### ### Message: Check if the fluoride functional group is in the molecule. match = -3 No fingerprint match for fluoride and FL1 ### ### ### ### ### ### ### ### ### MTK++ Info ### ### Function: functionalize::run ### ### Message: Check if the chloride functional group is in the molecule. match = -3 No fingerprint match for chloride and CL1 ### ### ### ### ### ### ### ### ### MTK++ Info ### ### Function: functionalize::run ### ### Message: Check if the bromide functional group is in the molecule. match = -3 No fingerprint match for bromide and BR1 ### ### ### ### ### ### ### ### ### MTK++ Info ### ### Function: functionalize::run ### ### Message: Check if the iodide functional group is in the molecule. match = -3 No fingerprint match for iodide and ID1 ### ### ### ### ### ### ### ### ### MTK++ Info ### ### Function: functionalize::run ### ### Message: Check if the diazonium functional group is in the molecule. match = -3 No fingerprint match for diazonium and DZM ### ### ### ### ### ### ### ### ### MTK++ Info ### ### Function: functionalize::run ### ### Message: Check if the tSulfonamide functional group is in the molecule. match = -3 No fingerprint match for tSulfonamide and SOA ### ### ### ### ### ### ### ### ### MTK++ Info ### ### Function: functionalize::run ### ### Message: Check if the alkene functional group is in the molecule. match = -3 No fingerprint match for alkene and AK3 ### ### ### ### ### ### ### ### ### MTK++ Info ### ### Function: functionalize::run ### ### Message: Check if the alkyne functional group is in the molecule. match = -3 No fingerprint match for alkyne and AKY ### ### ### ### ### ### ### ### ### MTK++ Info ### ### Function: functionalize::run ### ### Message: Check if the alphaAminoAcid functional group is in the molecule. match = -3 No fingerprint match for alphaAminoAcid and AAA ### ### ### ### ### ### ### ### ### MTK++ Info ### ### Function: functionalize::run ### ### Message: Check if the anhydride functional group is in the molecule. match = -3 No fingerprint match for anhydride and ANH ### ### ### ### ### ### ### ### ### MTK++ Info ### ### Function: functionalize::run ### ### Message: Check if the azo functional group is in the molecule. match = -3 No fingerprint match for azo and AZO ### ### ### ### ### ### ### ### ### MTK++ Info ### ### Function: functionalize::run ### ### Message: Check if the carbamicAcid functional group is in the molecule. match = -3 No fingerprint match for carbamicAcid and CBA ### ### ### ### ### ### ### ### ### MTK++ Info ### ### Function: functionalize::run ### ### Message: Check if the carbamicAcidBromide functional group is in the molecule. match = -3 No fingerprint match for carbamicAcidBromide and CBB ### ### ### ### ### ### ### ### ### MTK++ Info ### ### Function: functionalize::run ### ### Message: Check if the carbamicAcidChloride functional group is in the molecule. match = -3 No fingerprint match for carbamicAcidChloride and CBC ### ### ### ### ### ### ### ### ### MTK++ Info ### ### Function: functionalize::run ### ### Message: Check if the carbamicAcidFluoride functional group is in the molecule. match = -3 No fingerprint match for carbamicAcidFluoride and CBF ### ### ### ### ### ### ### ### ### MTK++ Info ### ### Function: functionalize::run ### ### Message: Check if the carbodiimide functional group is in the molecule. match = -3 No fingerprint match for carbodiimide and DII ### ### ### ### ### ### ### ### ### MTK++ Info ### ### Function: functionalize::run ### ### Message: Check if the carboxylicAcidEster functional group is in the molecule. FRAGMENT ATOM 2 NOT MATCHED FRAGMENT ATOM KIND 3 A fingerprint match but there is no carboxylicAcidEster CAE ### ### ### ### ### ### ### ### ### MTK++ Info ### ### Function: functionalize::run ### ### Message: Check if the disulfide functional group is in the molecule. match = -3 No fingerprint match for disulfide and DIS ### ### ### ### ### ### ### ### ### MTK++ Info ### ### Function: functionalize::run ### ### Message: Check if the dithioCarboxylicAcidEster functional group is in the molecule. match = -3 No fingerprint match for dithioCarboxylicAcidEster and DCE ### ### ### ### ### ### ### ### ### MTK++ Info ### ### Function: functionalize::run ### ### Message: Check if the eneDiol functional group is in the molecule. match = -3 No fingerprint match for eneDiol and END ### ### ### ### ### ### ### ### ### MTK++ Info ### ### Function: functionalize::run ### ### Message: Check if the ether functional group is in the molecule. FRAGMENT ATOM 1 NOT MATCHED FRAGMENT ATOM KIND 7 A fingerprint match but there is no ether ETR ### ### ### ### ### ### ### ### ### MTK++ Info ### ### Function: functionalize::run ### ### Message: Check if the imidoylBromide functional group is in the molecule. match = -3 No fingerprint match for imidoylBromide and IMB ### ### ### ### ### ### ### ### ### MTK++ Info ### ### Function: functionalize::run ### ### Message: Check if the imidoylIodide functional group is in the molecule. match = -3 No fingerprint match for imidoylIodide and III ### ### ### ### ### ### ### ### ### MTK++ Info ### ### Function: functionalize::run ### ### Message: Check if the imidoylChloride functional group is in the molecule. match = -3 No fingerprint match for imidoylChloride and IMC ### ### ### ### ### ### ### ### ### MTK++ Info ### ### Function: functionalize::run ### ### Message: Check if the imidoylFluoride functional group is in the molecule. match = -3 No fingerprint match for imidoylFluoride and IMF ### ### ### ### ### ### ### ### ### MTK++ Info ### ### Function: functionalize::run ### ### Message: Check if the ketene functional group is in the molecule. match = -3 No fingerprint match for ketene and KTE ### ### ### ### ### ### ### ### ### MTK++ Info ### ### Function: functionalize::run ### ### Message: Check if the oxime functional group is in the molecule. match = -3 No fingerprint match for oxime and OXM ### ### ### ### ### ### ### ### ### MTK++ Info ### ### Function: functionalize::run ### ### Message: Check if the peroxide functional group is in the molecule. match = -3 No fingerprint match for peroxide and PXD ### ### ### ### ### ### ### ### ### MTK++ Info ### ### Function: functionalize::run ### ### Message: Check if the primKetimine functional group is in the molecule. match = -3 No fingerprint match for primKetimine and PKT ### ### ### ### ### ### ### ### ### MTK++ Info ### ### Function: functionalize::run ### ### Message: Check if the secAlcohol functional group is in the molecule. match = -3 No fingerprint match for secAlcohol and SAL ### ### ### ### ### ### ### ### ### MTK++ Info ### ### Function: functionalize::run ### ### Message: Check if the secAldimine functional group is in the molecule. match = -3 No fingerprint match for secAldimine and SAD ### ### ### ### ### ### ### ### ### MTK++ Info ### ### Function: functionalize::run ### ### Message: Check if the secAmide functional group is in the molecule. match = -3 No fingerprint match for secAmide and AMI ### ### ### ### ### ### ### ### ### MTK++ Info ### ### Function: functionalize::run ### ### Message: Check if the secAmine functional group is in the molecule. match = -3 No fingerprint match for secAmine and SAM ### ### ### ### ### ### ### ### ### MTK++ Info ### ### Function: functionalize::run ### ### Message: Check if the sulfinicAcidEster functional group is in the molecule. match = -3 No fingerprint match for sulfinicAcidEster and SLE ### ### ### ### ### ### ### ### ### MTK++ Info ### ### Function: functionalize::run ### ### Message: Check if the sulfone functional group is in the molecule. match = -3 No fingerprint match for sulfone and SO2 ### ### ### ### ### ### ### ### ### MTK++ Info ### ### Function: functionalize::run ### ### Message: Check if the sulfonicAcidEster functional group is in the molecule. match = -3 No fingerprint match for sulfonicAcidEster and SAE ### ### ### ### ### ### ### ### ### MTK++ Info ### ### Function: functionalize::run ### ### Message: Check if the sulfenicAcidEster functional group is in the molecule. match = -3 No fingerprint match for sulfenicAcidEster and SEE ### ### ### ### ### ### ### ### ### MTK++ Info ### ### Function: functionalize::run ### ### Message: Check if the sulfoxide functional group is in the molecule. match = -3 No fingerprint match for sulfoxide and SLF ### ### ### ### ### ### ### ### ### MTK++ Info ### ### Function: functionalize::run ### ### Message: Check if the sulfuricAcidAmide functional group is in the molecule. match = -3 No fingerprint match for sulfuricAcidAmide and SAA ### ### ### ### ### ### ### ### ### MTK++ Info ### ### Function: functionalize::run ### ### Message: Check if the sulfuricAcidEster functional group is in the molecule. match = -3 No fingerprint match for sulfuricAcidEster and SFE ### ### ### ### ### ### ### ### ### MTK++ Info ### ### Function: functionalize::run ### ### Message: Check if the thioCarbamicAcid functional group is in the molecule. match = -3 No fingerprint match for thioCarbamicAcid and TBA ### ### ### ### ### ### ### ### ### MTK++ Info ### ### Function: functionalize::run ### ### Message: Check if the thioCarbamicAcidBromide functional group is in the molecule. match = -3 No fingerprint match for thioCarbamicAcidBromide and TBB ### ### ### ### ### ### ### ### ### MTK++ Info ### ### Function: functionalize::run ### ### Message: Check if the thioCarbamicAcidIodide functional group is in the molecule. match = -3 No fingerprint match for thioCarbamicAcidIodide and TBI ### ### ### ### ### ### ### ### ### MTK++ Info ### ### Function: functionalize::run ### ### Message: Check if the thioCarbamicAcidIodide functional group is in the molecule. match = -3 No fingerprint match for thioCarbamicAcidIodide and TBI ### ### ### ### ### ### ### ### ### MTK++ Info ### ### Function: functionalize::run ### ### Message: Check if the thioCarbamicAcidChloride functional group is in the molecule. match = -3 No fingerprint match for thioCarbamicAcidChloride and TBC ### ### ### ### ### ### ### ### ### MTK++ Info ### ### Function: functionalize::run ### ### Message: Check if the thioCarbamicAcidFluoride functional group is in the molecule. match = -3 No fingerprint match for thioCarbamicAcidFluoride and TBF ### ### ### ### ### ### ### ### ### MTK++ Info ### ### Function: functionalize::run ### ### Message: Check if the thioCarboxylicAcidEster functional group is in the molecule. match = -3 No fingerprint match for thioCarboxylicAcidEster and TCE ### ### ### ### ### ### ### ### ### MTK++ Info ### ### Function: functionalize::run ### ### Message: Check if the thioEther functional group is in the molecule. match = -3 No fingerprint match for thioEther and STR ### ### ### ### ### ### ### ### ### MTK++ Info ### ### Function: functionalize::run ### ### Message: Check if the thioKetone functional group is in the molecule. match = -3 No fingerprint match for thioKetone and TKT ### ### ### ### ### ### ### ### ### MTK++ Info ### ### Function: functionalize::run ### ### Message: Check if the transAlkene functional group is in the molecule. match = -3 No fingerprint match for transAlkene and AK2 ### ### ### ### ### ### ### ### ### MTK++ Info ### ### Function: functionalize::run ### ### Message: Check if the ethoxy functional group is in the molecule. FRAGMENT ATOM 1 NOT MATCHED FRAGMENT ATOM KIND 7 FRAGMENT ATOM 2 NOT MATCHED FRAGMENT ATOM KIND 7 FRAGMENT ATOM 5 NOT MATCHED FRAGMENT ATOM KIND 7 A fingerprint match but there is no ethoxy ETO ### ### ### ### ### ### ### ### ### MTK++ Info ### ### Function: functionalize::run ### ### Message: Check if the ethyl functional group is in the molecule. FRAGMENT ATOM 1 NOT MATCHED FRAGMENT ATOM KIND 3 A fingerprint match but there is no ethyl LYH ### ### ### ### ### ### ### ### ### MTK++ Info ### ### Function: functionalize::run ### ### Message: Check if the cis-alkene functional group is in the molecule. match = -3 No fingerprint match for cis-alkene and CIS ### ### ### ### ### ### ### ### ### MTK++ Info ### ### Function: functionalize::run ### ### Message: Check if the phosphonicAcidEster functional group is in the molecule. match = -3 No fingerprint match for phosphonicAcidEster and PP4 ### ### ### ### ### ### ### ### ### MTK++ Info ### ### Function: functionalize::run ### ### Message: Check if the ketone functional group is in the molecule. Found ### ### ### ### ### ### ### ### ### MTK++ Info ### ### Function: molecule::addFunctionalGroup ### ### Message: ketone ### ### ### ### ### ### ### ### ### MTK++ Info ### ### Function: functionalize::run ### ### Message: Check if the propyl functional group is in the molecule. FRAGMENT ATOM 1 NOT MATCHED FRAGMENT ATOM KIND 3 A fingerprint match but there is no propyl ROP ### ### ### ### ### ### ### ### ### MTK++ Info ### ### Function: functionalize::run ### ### Message: Check if the alkene functional group is in the molecule. match = -3 No fingerprint match for alkene and AK4 ### ### ### ### ### ### ### ### ### MTK++ Info ### ### Function: functionalize::run ### ### Message: Check if the alphaAminoAcid functional group is in the molecule. match = -3 No fingerprint match for alphaAminoAcid and ADB ### ### ### ### ### ### ### ### ### MTK++ Info ### ### Function: functionalize::run ### ### Message: Check if the carbamicAcidEster functional group is in the molecule. match = -3 No fingerprint match for carbamicAcidEster and CAD ### ### ### ### ### ### ### ### ### MTK++ Info ### ### Function: functionalize::run ### ### Message: Check if the enol functional group is in the molecule. match = -3 No fingerprint match for enol and ENL ### ### ### ### ### ### ### ### ### MTK++ Info ### ### Function: functionalize::run ### ### Message: Check if the hemiacetal functional group is in the molecule. match = -3 No fingerprint match for hemiacetal and HEM ### ### ### ### ### ### ### ### ### MTK++ Info ### ### Function: functionalize::run ### ### Message: Check if the hydroxylAmine functional group is in the molecule. match = -3 No fingerprint match for hydroxylAmine and HXA ### ### ### ### ### ### ### ### ### MTK++ Info ### ### Function: functionalize::run ### ### Message: Check if the imide functional group is in the molecule. match = -3 No fingerprint match for imide and IME ### ### ### ### ### ### ### ### ### MTK++ Info ### ### Function: functionalize::run ### ### Message: Check if the imidoEster functional group is in the molecule. match = -3 No fingerprint match for imidoEster and IDE ### ### ### ### ### ### ### ### ### MTK++ Info ### ### Function: functionalize::run ### ### Message: Check if the imidoThioEster functional group is in the molecule. match = -3 No fingerprint match for imidoThioEster and ITE ### ### ### ### ### ### ### ### ### MTK++ Info ### ### Function: functionalize::run ### ### Message: Check if the nOxide functional group is in the molecule. match = -3 No fingerprint match for nOxide and NOX ### ### ### ### ### ### ### ### ### MTK++ Info ### ### Function: functionalize::run ### ### Message: Check if the oximeEther functional group is in the molecule. match = -3 No fingerprint match for oximeEther and OXE ### ### ### ### ### ### ### ### ### MTK++ Info ### ### Function: functionalize::run ### ### Message: Check if the phosphine functional group is in the molecule. match = -3 No fingerprint match for phosphine and PHI ### ### ### ### ### ### ### ### ### MTK++ Info ### ### Function: functionalize::run ### ### Message: Check if the phosphinoxide functional group is in the molecule. match = -3 No fingerprint match for phosphinoxide and PHO ### ### ### ### ### ### ### ### ### MTK++ Info ### ### Function: functionalize::run ### ### Message: Check if the secKetimine functional group is in the molecule. match = -3 No fingerprint match for secKetimine and SKT ### ### ### ### ### ### ### ### ### MTK++ Info ### ### Function: functionalize::run ### ### Message: Check if the sulfenicAcidAmide functional group is in the molecule. match = -3 No fingerprint match for sulfenicAcidAmide and SLA ### ### ### ### ### ### ### ### ### MTK++ Info ### ### Function: functionalize::run ### ### Message: Check if the sulfinicAcidAmide functional group is in the molecule. match = -3 No fingerprint match for sulfinicAcidAmide and SIM ### ### ### ### ### ### ### ### ### MTK++ Info ### ### Function: functionalize::run ### ### Message: Check if the sulfonamide functional group is in the molecule. match = -3 No fingerprint match for sulfonamide and SFA ### ### ### ### ### ### ### ### ### MTK++ Info ### ### Function: functionalize::run ### ### Message: Check if the sulfuricAcidAmideEster functional group is in the molecule. match = -3 No fingerprint match for sulfuricAcidAmideEster and AAE ### ### ### ### ### ### ### ### ### MTK++ Info ### ### Function: functionalize::run ### ### Message: Check if the tertAlcohol functional group is in the molecule. match = -3 No fingerprint match for tertAlcohol and TAL ### ### ### ### ### ### ### ### ### MTK++ Info ### ### Function: functionalize::run ### ### Message: Check if the tertAmide functional group is in the molecule. match = -3 No fingerprint match for tertAmide and TAM ### ### ### ### ### ### ### ### ### MTK++ Info ### ### Function: functionalize::run ### ### Message: Check if the tertAmine functional group is in the molecule. match = -3 No fingerprint match for tertAmine and TTA ### ### ### ### ### ### ### ### ### MTK++ Info ### ### Function: functionalize::run ### ### Message: Check if the tertraryAmineEt functional group is in the molecule. match = -3 No fingerprint match for tertraryAmineEt and TT1 ### ### ### ### ### ### ### ### ### MTK++ Info ### ### Function: functionalize::run ### ### Message: Check if the thioCarbamicAcidEster functional group is in the molecule. match = -3 No fingerprint match for thioCarbamicAcidEster and ARB ### ### ### ### ### ### ### ### ### MTK++ Info ### ### Function: functionalize::run ### ### Message: Check if the thioTertAmide functional group is in the molecule. match = -3 No fingerprint match for thioTertAmide and TIA ### ### ### ### ### ### ### ### ### MTK++ Info ### ### Function: functionalize::run ### ### Message: Check if the butyl functional group is in the molecule. Found ### ### ### ### ### ### ### ### ### MTK++ Info ### ### Function: molecule::addFunctionalGroup ### ### Message: butyl ### ### ### ### ### ### ### ### ### MTK++ Info ### ### Function: molecule::addFunctionalGroup ### ### Message: butyl ### ### ### ### ### ### ### ### ### MTK++ Info ### ### Function: functionalize::run ### ### Message: Check if the 1,2-aminoAlcohol functional group is in the molecule. match = -3 No fingerprint match for 1,2-aminoAlcohol and 12A ### ### ### ### ### ### ### ### ### MTK++ Info ### ### Function: functionalize::run ### ### Message: Check if the 1,2-diol functional group is in the molecule. match = -3 No fingerprint match for 1,2-diol and 12D ### ### ### ### ### ### ### ### ### MTK++ Info ### ### Function: functionalize::run ### ### Message: Check if the acetal functional group is in the molecule. FRAGMENT ATOM 2 NOT MATCHED FRAGMENT ATOM KIND 3 FRAGMENT ATOM 3 NOT MATCHED FRAGMENT ATOM KIND 3 A fingerprint match but there is no acetal ACE ### ### ### ### ### ### ### ### ### MTK++ Info ### ### Function: functionalize::run ### ### Message: Check if the alkene functional group is in the molecule. match = -3 No fingerprint match for alkene and AK5 ### ### ### ### ### ### ### ### ### MTK++ Info ### ### Function: functionalize::run ### ### Message: Check if the amidine functional group is in the molecule. match = -3 No fingerprint match for amidine and AME ### ### ### ### ### ### ### ### ### MTK++ Info ### ### Function: functionalize::run ### ### Message: Check if the carboxylicAcidHydrazide functional group is in the molecule. match = -3 No fingerprint match for carboxylicAcidHydrazide and CAH ### ### ### ### ### ### ### ### ### MTK++ Info ### ### Function: functionalize::run ### ### Message: Check if the enolEther functional group is in the molecule. match = -3 No fingerprint match for enolEther and ELE ### ### ### ### ### ### ### ### ### MTK++ Info ### ### Function: functionalize::run ### ### Message: Check if the hydrazine functional group is in the molecule. match = -3 No fingerprint match for hydrazine and HZI ### ### ### ### ### ### ### ### ### MTK++ Info ### ### Function: functionalize::run ### ### Message: Check if the hydrazone functional group is in the molecule. match = -3 No fingerprint match for hydrazone and HZO ### ### ### ### ### ### ### ### ### MTK++ Info ### ### Function: functionalize::run ### ### Message: Check if the isoThioUrea functional group is in the molecule. match = -3 No fingerprint match for isoThioUrea and ITU ### ### ### ### ### ### ### ### ### MTK++ Info ### ### Function: functionalize::run ### ### Message: Check if the isoUrea functional group is in the molecule. match = -3 No fingerprint match for isoUrea and IUR ### ### ### ### ### ### ### ### ### MTK++ Info ### ### Function: functionalize::run ### ### Message: Check if the quatAmmonium functional group is in the molecule. match = -3 No fingerprint match for quatAmmonium and QTA ### ### ### ### ### ### ### ### ### MTK++ Info ### ### Function: functionalize::run ### ### Message: Check if the sulfuricAcidDiamide functional group is in the molecule. match = -3 No fingerprint match for sulfuricAcidDiamide and DIA ### ### ### ### ### ### ### ### ### MTK++ Info ### ### Function: functionalize::run ### ### Message: Check if the thioAcetal functional group is in the molecule. match = -3 No fingerprint match for thioAcetal and CET ### ### ### ### ### ### ### ### ### MTK++ Info ### ### Function: functionalize::run ### ### Message: Check if the thioUrea functional group is in the molecule. match = -3 No fingerprint match for thioUrea and TIU ### ### ### ### ### ### ### ### ### MTK++ Info ### ### Function: functionalize::run ### ### Message: Check if the urea functional group is in the molecule. match = -3 No fingerprint match for urea and URE ### ### ### ### ### ### ### ### ### MTK++ Info ### ### Function: functionalize::run ### ### Message: Check if the 1,2-cyclopentadiene functional group is in the molecule. match = -3 No fingerprint match for 1,2-cyclopentadiene and PT1 ### ### ### ### ### ### ### ### ### MTK++ Info ### ### Function: functionalize::run ### ### Message: Check if the 1,3-cyclopentadiene functional group is in the molecule. match = -3 No fingerprint match for 1,3-cyclopentadiene and PT2 ### ### ### ### ### ### ### ### ### MTK++ Info ### ### Function: functionalize::run ### ### Message: Check if the 1,4-cyclopentadiene functional group is in the molecule. match = -3 No fingerprint match for 1,4-cyclopentadiene and PT3 ### ### ### ### ### ### ### ### ### MTK++ Info ### ### Function: functionalize::run ### ### Message: Check if the 2,3-cyclopentadiene functional group is in the molecule. match = -3 No fingerprint match for 2,3-cyclopentadiene and PT4 ### ### ### ### ### ### ### ### ### MTK++ Info ### ### Function: functionalize::run ### ### Message: Check if the 2-cyclopenta-1-one functional group is in the molecule. match = -5 No fingerprint match for 2-cyclopenta-1-one and PT5 ### ### ### ### ### ### ### ### ### MTK++ Info ### ### Function: functionalize::run ### ### Message: Check if the cyclopentyl functional group is in the molecule. match = -5 No fingerprint match for cyclopentyl and CPL ### ### ### ### ### ### ### ### ### MTK++ Info ### ### Function: functionalize::run ### ### Message: Check if the 2,3-pyrrole functional group is in the molecule. match = -3 No fingerprint match for 2,3-pyrrole and YR1 ### ### ### ### ### ### ### ### ### MTK++ Info ### ### Function: functionalize::run ### ### Message: Check if the 1,3,4-pyrrole functional group is in the molecule. match = -3 No fingerprint match for 1,3,4-pyrrole and YR2 ### ### ### ### ### ### ### ### ### MTK++ Info ### ### Function: functionalize::run ### ### Message: Check if the 1,2,3,4,5-pyrrole functional group is in the molecule. match = -3 No fingerprint match for 1,2,3,4,5-pyrrole and YR3 ### ### ### ### ### ### ### ### ### MTK++ Info ### ### Function: functionalize::run ### ### Message: Check if the 2,3,4,5-pyrrole functional group is in the molecule. match = -3 No fingerprint match for 2,3,4,5-pyrrole and YR4 ### ### ### ### ### ### ### ### ### MTK++ Info ### ### Function: functionalize::run ### ### Message: Check if the 1,3,5-pyrazole functional group is in the molecule. match = -3 No fingerprint match for 1,3,5-pyrazole and PRZ ### ### ### ### ### ### ### ### ### MTK++ Info ### ### Function: functionalize::run ### ### Message: Check if the 1-pyrazoline functional group is in the molecule. match = -3 No fingerprint match for 1-pyrazoline and RA1 ### ### ### ### ### ### ### ### ### MTK++ Info ### ### Function: functionalize::run ### ### Message: Check if the 3-pyrazoline functional group is in the molecule. match = -3 No fingerprint match for 3-pyrazoline and RA2 ### ### ### ### ### ### ### ### ### MTK++ Info ### ### Function: functionalize::run ### ### Message: Check if the 1,3-pyrazoline functional group is in the molecule. match = -3 No fingerprint match for 1,3-pyrazoline and RA3 ### ### ### ### ### ### ### ### ### MTK++ Info ### ### Function: functionalize::run ### ### Message: Check if the 1-pyrazolidine functional group is in the molecule. match = -3 No fingerprint match for 1-pyrazolidine and RI1 ### ### ### ### ### ### ### ### ### MTK++ Info ### ### Function: functionalize::run ### ### Message: Check if the 1,4-pyrazolidine-3,5-dione functional group is in the molecule. match = -3 No fingerprint match for 1,4-pyrazolidine-3,5-dione and RI2 ### ### ### ### ### ### ### ### ### MTK++ Info ### ### Function: functionalize::run ### ### Message: Check if the 1,2,4-imidazole functional group is in the molecule. match = -3 No fingerprint match for 1,2,4-imidazole and IDZ ### ### ### ### ### ### ### ### ### MTK++ Info ### ### Function: functionalize::run ### ### Message: Check if the 3-imidazoline functional group is in the molecule. match = -3 No fingerprint match for 3-imidazoline and IZ1 ### ### ### ### ### ### ### ### ### MTK++ Info ### ### Function: functionalize::run ### ### Message: Check if the 1-imidazolidine functional group is in the molecule. match = -3 No fingerprint match for 1-imidazolidine and IM1 ### ### ### ### ### ### ### ### ### MTK++ Info ### ### Function: functionalize::run ### ### Message: Check if the 1,3-imidazolidine functional group is in the molecule. match = -3 No fingerprint match for 1,3-imidazolidine and IM2 ### ### ### ### ### ### ### ### ### MTK++ Info ### ### Function: functionalize::run ### ### Message: Check if the 1-imidazolidinone functional group is in the molecule. match = -3 No fingerprint match for 1-imidazolidinone and IM3 ### ### ### ### ### ### ### ### ### MTK++ Info ### ### Function: functionalize::run ### ### Message: Check if the 1,3-imidazolidinone functional group is in the molecule. match = -3 No fingerprint match for 1,3-imidazolidinone and IM4 ### ### ### ### ### ### ### ### ### MTK++ Info ### ### Function: functionalize::run ### ### Message: Check if the 1,3-imidazolidine-2,4-dione functional group is in the molecule. match = -3 No fingerprint match for 1,3-imidazolidine-2,4-dione and IM5 ### ### ### ### ### ### ### ### ### MTK++ Info ### ### Function: functionalize::run ### ### Message: Check if the 1,4,5-1,2,3-triazole functional group is in the molecule. match = -3 No fingerprint match for 1,4,5-1,2,3-triazole and AZ1 ### ### ### ### ### ### ### ### ### MTK++ Info ### ### Function: functionalize::run ### ### Message: Check if the 1,3,5-pyrrodiazole functional group is in the molecule. match = -3 No fingerprint match for 1,3,5-pyrrodiazole and PRR ### ### ### ### ### ### ### ### ### MTK++ Info ### ### Function: functionalize::run ### ### Message: Check if the 1H-tetrazole functional group is in the molecule. match = -3 No fingerprint match for 1H-tetrazole and TZ1 ### ### ### ### ### ### ### ### ### MTK++ Info ### ### Function: functionalize::run ### ### Message: Check if the 1-pyrrolidine functional group is in the molecule. match = -3 No fingerprint match for 1-pyrrolidine and RD1 ### ### ### ### ### ### ### ### ### MTK++ Info ### ### Function: functionalize::run ### ### Message: Check if the 1-pyrrolidone functional group is in the molecule. match = -3 No fingerprint match for 1-pyrrolidone and RD2 ### ### ### ### ### ### ### ### ### MTK++ Info ### ### Function: functionalize::run ### ### Message: Check if the 1-pyrrolidine-2,5-dione functional group is in the molecule. match = -3 No fingerprint match for 1-pyrrolidine-2,5-dione and RD3 ### ### ### ### ### ### ### ### ### MTK++ Info ### ### Function: functionalize::run ### ### Message: Check if the 2-furan functional group is in the molecule. match = -5 No fingerprint match for 2-furan and FN1 ### ### ### ### ### ### ### ### ### MTK++ Info ### ### Function: functionalize::run ### ### Message: Check if the 3-furan functional group is in the molecule. match = -5 No fingerprint match for 3-furan and FN2 ### ### ### ### ### ### ### ### ### MTK++ Info ### ### Function: functionalize::run ### ### Message: Check if the 2,3-furan functional group is in the molecule. match = -5 No fingerprint match for 2,3-furan and FN3 ### ### ### ### ### ### ### ### ### MTK++ Info ### ### Function: functionalize::run ### ### Message: Check if the 3,4-furan functional group is in the molecule. match = -5 No fingerprint match for 3,4-furan and FN4 ### ### ### ### ### ### ### ### ### MTK++ Info ### ### Function: functionalize::run ### ### Message: Check if the 5-R-gamma-lactone functional group is in the molecule. A fingerprint match but there is no 5-R-gamma-lactone FN5 ### ### ### ### ### ### ### ### ### MTK++ Info ### ### Function: functionalize::run ### ### Message: Check if the 4,4,5,5-1,3-dioxolan-2-one functional group is in the molecule. match = -5 No fingerprint match for 4,4,5,5-1,3-dioxolan-2-one and XL1 ### ### ### ### ### ### ### ### ### MTK++ Info ### ### Function: functionalize::run ### ### Message: Check if the 2,4,5-oxazole functional group is in the molecule. match = -3 No fingerprint match for 2,4,5-oxazole and OZO ### ### ### ### ### ### ### ### ### MTK++ Info ### ### Function: functionalize::run ### ### Message: Check if the 3,5-isoxazole functional group is in the molecule. match = -3 No fingerprint match for 3,5-isoxazole and IOZ ### ### ### ### ### ### ### ### ### MTK++ Info ### ### Function: functionalize::run ### ### Message: Check if the 2-oxazoline functional group is in the molecule. match = -3 No fingerprint match for 2-oxazoline and ZO1 ### ### ### ### ### ### ### ### ### MTK++ Info ### ### Function: functionalize::run ### ### Message: Check if the 2-1,3-oxazol-4-one functional group is in the molecule. match = -3 No fingerprint match for 2-1,3-oxazol-4-one and ZO2 ### ### ### ### ### ### ### ### ### MTK++ Info ### ### Function: functionalize::run ### ### Message: Check if the 3,5-oxazolidinone functional group is in the molecule. match = -3 No fingerprint match for 3,5-oxazolidinone and AO1 ### ### ### ### ### ### ### ### ### MTK++ Info ### ### Function: functionalize::run ### ### Message: Check if the 3,4,4,5,5-oxazolidinone functional group is in the molecule. match = -3 No fingerprint match for 3,4,4,5,5-oxazolidinone and AO2 ### ### ### ### ### ### ### ### ### MTK++ Info ### ### Function: functionalize::run ### ### Message: Check if the 2,5-1,3,4-oxadiazole functional group is in the molecule. match = -3 No fingerprint match for 2,5-1,3,4-oxadiazole and DZ1 ### ### ### ### ### ### ### ### ### MTK++ Info ### ### Function: functionalize::run ### ### Message: Check if the 3,4-1,2,5-oxadiazole functional group is in the molecule. match = -3 No fingerprint match for 3,4-1,2,5-oxadiazole and DZ2 ### ### ### ### ### ### ### ### ### MTK++ Info ### ### Function: functionalize::run ### ### Message: Check if the 3-thiophene functional group is in the molecule. match = -3 No fingerprint match for 3-thiophene and 3TP ### ### ### ### ### ### ### ### ### MTK++ Info ### ### Function: functionalize::run ### ### Message: Check if the 2,3-thiophene functional group is in the molecule. match = -3 No fingerprint match for 2,3-thiophene and 23T ### ### ### ### ### ### ### ### ### MTK++ Info ### ### Function: functionalize::run ### ### Message: Check if the 3,4-thiophene functional group is in the molecule. match = -3 No fingerprint match for 3,4-thiophene and 34T ### ### ### ### ### ### ### ### ### MTK++ Info ### ### Function: functionalize::run ### ### Message: Check if the 2,5-thiophene functional group is in the molecule. match = -3 No fingerprint match for 2,5-thiophene and 25T ### ### ### ### ### ### ### ### ### MTK++ Info ### ### Function: functionalize::run ### ### Message: Check if the 4,5-thiazole functional group is in the molecule. match = -3 No fingerprint match for 4,5-thiazole and TZL ### ### ### ### ### ### ### ### ### MTK++ Info ### ### Function: functionalize::run ### ### Message: Check if the 2,4,5-thiazole functional group is in the molecule. match = -3 No fingerprint match for 2,4,5-thiazole and TIZ ### ### ### ### ### ### ### ### ### MTK++ Info ### ### Function: functionalize::run ### ### Message: Check if the 2-thiazolidine functional group is in the molecule. match = -3 No fingerprint match for 2-thiazolidine and ZL1 ### ### ### ### ### ### ### ### ### MTK++ Info ### ### Function: functionalize::run ### ### Message: Check if the 2,4-1,3-thiazolidine functional group is in the molecule. match = -3 No fingerprint match for 2,4-1,3-thiazolidine and IL1 ### ### ### ### ### ### ### ### ### MTK++ Info ### ### Function: functionalize::run ### ### Message: Check if the 2-1,3-thiazolidine functional group is in the molecule. match = -3 No fingerprint match for 2-1,3-thiazolidine and IL2 ### ### ### ### ### ### ### ### ### MTK++ Info ### ### Function: functionalize::run ### ### Message: Check if the 2,3,4-1,3-thiazolidine functional group is in the molecule. match = -3 No fingerprint match for 2,3,4-1,3-thiazolidine and IL3 ### ### ### ### ### ### ### ### ### MTK++ Info ### ### Function: functionalize::run ### ### Message: Check if the 5-thiazolidinedione functional group is in the molecule. match = -3 No fingerprint match for 5-thiazolidinedione and TLD ### ### ### ### ### ### ### ### ### MTK++ Info ### ### Function: functionalize::run ### ### Message: Check if the 4,5-1,2,3-thiadiazole functional group is in the molecule. match = -3 No fingerprint match for 4,5-1,2,3-thiadiazole and DI1 ### ### ### ### ### ### ### ### ### MTK++ Info ### ### Function: functionalize::run ### ### Message: Check if the 5-1,2,3-thiadiazole functional group is in the molecule. match = -3 No fingerprint match for 5-1,2,3-thiadiazole and DI2 ### ### ### ### ### ### ### ### ### MTK++ Info ### ### Function: functionalize::run ### ### Message: Check if the 3,4-1,2,5-thiadiazole functional group is in the molecule. match = -3 No fingerprint match for 3,4-1,2,5-thiadiazole and DI3 ### ### ### ### ### ### ### ### ### MTK++ Info ### ### Function: functionalize::run ### ### Message: Check if the 2,5-1,3,4-thiadiazole functional group is in the molecule. match = -3 No fingerprint match for 2,5-1,3,4-thiadiazole and DI4 ### ### ### ### ### ### ### ### ### MTK++ Info ### ### Function: functionalize::run ### ### Message: Check if the phenyl functional group is in the molecule. match = -5 No fingerprint match for phenyl and BNZ ### ### ### ### ### ### ### ### ### MTK++ Info ### ### Function: functionalize::run ### ### Message: Check if the 1,2-phenyl functional group is in the molecule. match = -5 No fingerprint match for 1,2-phenyl and OSB ### ### ### ### ### ### ### ### ### MTK++ Info ### ### Function: functionalize::run ### ### Message: Check if the 1,3-phenyl functional group is in the molecule. match = -5 No fingerprint match for 1,3-phenyl and MSB ### ### ### ### ### ### ### ### ### MTK++ Info ### ### Function: functionalize::run ### ### Message: Check if the 1,4-phenyl functional group is in the molecule. match = -5 No fingerprint match for 1,4-phenyl and PSB ### ### ### ### ### ### ### ### ### MTK++ Info ### ### Function: functionalize::run ### ### Message: Check if the 1,2,3,4,5-phenyl functional group is in the molecule. match = -5 No fingerprint match for 1,2,3,4,5-phenyl and 4BZ ### ### ### ### ### ### ### ### ### MTK++ Info ### ### Function: functionalize::run ### ### Message: Check if the cyclohexane functional group is in the molecule. match = -5 No fingerprint match for cyclohexane and 6CH ### ### ### ### ### ### ### ### ### MTK++ Info ### ### Function: functionalize::run ### ### Message: Check if the 1,1-cyclohexane functional group is in the molecule. match = -5 No fingerprint match for 1,1-cyclohexane and 11C ### ### ### ### ### ### ### ### ### MTK++ Info ### ### Function: functionalize::run ### ### Message: Check if the 1,2-cyclohexene functional group is in the molecule. match = -3 No fingerprint match for 1,2-cyclohexene and 12C ### ### ### ### ### ### ### ### ### MTK++ Info ### ### Function: functionalize::run ### ### Message: Check if the 2-pyridine functional group is in the molecule. match = -3 No fingerprint match for 2-pyridine and 2PY ### ### ### ### ### ### ### ### ### MTK++ Info ### ### Function: functionalize::run ### ### Message: Check if the 3-pyridine functional group is in the molecule. match = -3 No fingerprint match for 3-pyridine and 3PY ### ### ### ### ### ### ### ### ### MTK++ Info ### ### Function: functionalize::run ### ### Message: Check if the 4-pyridine functional group is in the molecule. match = -3 No fingerprint match for 4-pyridine and 4PY ### ### ### ### ### ### ### ### ### MTK++ Info ### ### Function: functionalize::run ### ### Message: Check if the 2,5-pyridine functional group is in the molecule. match = -3 No fingerprint match for 2,5-pyridine and PY2 ### ### ### ### ### ### ### ### ### MTK++ Info ### ### Function: functionalize::run ### ### Message: Check if the 3,4-pyridine functional group is in the molecule. match = -3 No fingerprint match for 3,4-pyridine and PY3 ### ### ### ### ### ### ### ### ### MTK++ Info ### ### Function: functionalize::run ### ### Message: Check if the 1-piperidine functional group is in the molecule. match = -3 No fingerprint match for 1-piperidine and 1PP ### ### ### ### ### ### ### ### ### MTK++ Info ### ### Function: functionalize::run ### ### Message: Check if the 2-pyrazine functional group is in the molecule. match = -3 No fingerprint match for 2-pyrazine and ZI1 ### ### ### ### ### ### ### ### ### MTK++ Info ### ### Function: functionalize::run ### ### Message: Check if the 2-pyrazine functional group is in the molecule. match = -3 No fingerprint match for 2-pyrazine and ZI2 ### ### ### ### ### ### ### ### ### MTK++ Info ### ### Function: functionalize::run ### ### Message: Check if the 1-piperazine functional group is in the molecule. match = -3 No fingerprint match for 1-piperazine and PPZ ### ### ### ### ### ### ### ### ### MTK++ Info ### ### Function: functionalize::run ### ### Message: Check if the 1,4-piperazine functional group is in the molecule. match = -3 No fingerprint match for 1,4-piperazine and PZ2 ### ### ### ### ### ### ### ### ### MTK++ Info ### ### Function: functionalize::run ### ### Message: Check if the 2-pyrimidine functional group is in the molecule. match = -3 No fingerprint match for 2-pyrimidine and MI1 ### ### ### ### ### ### ### ### ### MTK++ Info ### ### Function: functionalize::run ### ### Message: Check if the 1,5-pyrimidine-2,4-dione functional group is in the molecule. match = -3 No fingerprint match for 1,5-pyrimidine-2,4-dione and MI2 ### ### ### ### ### ### ### ### ### MTK++ Info ### ### Function: functionalize::run ### ### Message: Check if the 3,4-pyridazine functional group is in the molecule. match = -3 No fingerprint match for 3,4-pyridazine and ZA1 ### ### ### ### ### ### ### ### ### MTK++ Info ### ### Function: functionalize::run ### ### Message: Check if the 3,6-pyridazine functional group is in the molecule. match = -3 No fingerprint match for 3,6-pyridazine and ZA2 ### ### ### ### ### ### ### ### ### MTK++ Info ### ### Function: functionalize::run ### ### Message: Check if the 3,4,5,6-pyridazine functional group is in the molecule. match = -3 No fingerprint match for 3,4,5,6-pyridazine and ZA3 ### ### ### ### ### ### ### ### ### MTK++ Info ### ### Function: functionalize::run ### ### Message: Check if the 3,6-pyridazin-3-one functional group is in the molecule. match = -3 No fingerprint match for 3,6-pyridazin-3-one and ZA4 ### ### ### ### ### ### ### ### ### MTK++ Info ### ### Function: functionalize::run ### ### Message: Check if the 2,4-1,3,5-triazine functional group is in the molecule. match = -3 No fingerprint match for 2,4-1,3,5-triazine and A11 ### ### ### ### ### ### ### ### ### MTK++ Info ### ### Function: functionalize::run ### ### Message: Check if the 2,4,6-1,3,5-triazine functional group is in the molecule. match = -3 No fingerprint match for 2,4,6-1,3,5-triazine and A12 ### ### ### ### ### ### ### ### ### MTK++ Info ### ### Function: functionalize::run ### ### Message: Check if the 5,5-barbituricAcid functional group is in the molecule. match = -3 No fingerprint match for 5,5-barbituricAcid and B11 ### ### ### ### ### ### ### ### ### MTK++ Info ### ### Function: functionalize::run ### ### Message: Check if the 1,5,5-barbituricAcid functional group is in the molecule. match = -3 No fingerprint match for 1,5,5-barbituricAcid and B12 ### ### ### ### ### ### ### ### ### MTK++ Info ### ### Function: functionalize::run ### ### Message: Check if the 2-phenol functional group is in the molecule. match = -3 No fingerprint match for 2-phenol and 2PO ### ### ### ### ### ### ### ### ### MTK++ Info ### ### Function: functionalize::run ### ### Message: Check if the 2,3-diphenol functional group is in the molecule. match = -3 No fingerprint match for 2,3-diphenol and 3PO ### ### ### ### ### ### ### ### ### MTK++ Info ### ### Function: functionalize::run ### ### Message: Check if the 2-diphenylether functional group is in the molecule. match = -3 No fingerprint match for 2-diphenylether and DPE ### ### ### ### ### ### ### ### ### MTK++ Info ### ### Function: functionalize::run ### ### Message: Check if the 1,4-benzoate functional group is in the molecule. match = -5 No fingerprint match for 1,4-benzoate and 14B ### ### ### ### ### ### ### ### ### MTK++ Info ### ### Function: functionalize::run ### ### Message: Check if the 1,4-benzoateEster functional group is in the molecule. match = -5 No fingerprint match for 1,4-benzoateEster and BE1 ### ### ### ### ### ### ### ### ### MTK++ Info ### ### Function: functionalize::run ### ### Message: Check if the 2,3,4,5,6-benzoate functional group is in the molecule. match = -5 No fingerprint match for 2,3,4,5,6-benzoate and 1B4 ### ### ### ### ### ### ### ### ### MTK++ Info ### ### Function: functionalize::run ### ### Message: Check if the 2,3,4,5,6-benzoateEster functional group is in the molecule. match = -5 No fingerprint match for 2,3,4,5,6-benzoateEster and BE2 ### ### ### ### ### ### ### ### ### MTK++ Info ### ### Function: functionalize::run ### ### Message: Check if the 2-4H-pyran functional group is in the molecule. match = -3 No fingerprint match for 2-4H-pyran and C11 ### ### ### ### ### ### ### ### ### MTK++ Info ### ### Function: functionalize::run ### ### Message: Check if the 2,3,4,4,5,6-4H-pyran functional group is in the molecule. match = -3 No fingerprint match for 2,3,4,4,5,6-4H-pyran and C12 ### ### ### ### ### ### ### ### ### MTK++ Info ### ### Function: functionalize::run ### ### Message: Check if the 4-oxane functional group is in the molecule. match = -5 No fingerprint match for 4-oxane and D11 ### ### ### ### ### ### ### ### ### MTK++ Info ### ### Function: functionalize::run ### ### Message: Check if the 2,2,3,3,4,4,5,5,6,6-oxane functional group is in the molecule. match = -5 No fingerprint match for 2,2,3,3,4,4,5,5,6,6-oxane and D12 ### ### ### ### ### ### ### ### ### MTK++ Info ### ### Function: functionalize::run ### ### Message: Check if the 1-morpholine functional group is in the molecule. match = -3 No fingerprint match for 1-morpholine and MOR ### ### ### ### ### ### ### ### ### MTK++ Info ### ### Function: functionalize::run ### ### Message: Check if the 1-thioMorpholine functional group is in the molecule. match = -3 No fingerprint match for 1-thioMorpholine and MR1 ### ### ### ### ### ### ### ### ### MTK++ Info ### ### Function: functionalize::run ### ### Message: Check if the 6-R-delta-lactone functional group is in the molecule. match = -5 No fingerprint match for 6-R-delta-lactone and E11 ### ### ### ### ### ### ### ### ### MTK++ Info ### ### Function: functionalize::run ### ### Message: Check if the 6-R-delta-lactam functional group is in the molecule. match = -3 No fingerprint match for 6-R-delta-lactam and E12 ### ### ### ### ### ### ### ### ### MTK++ Info ### ### Function: functionalize::run ### ### Message: Check if the 2-pyridone functional group is in the molecule. match = -3 No fingerprint match for 2-pyridone and 2YO ### ### ### ### ### ### ### ### ### MTK++ Info ### ### Function: functionalize::run ### ### Message: Check if the 2-thioPyridone functional group is in the molecule. match = -3 No fingerprint match for 2-thioPyridone and 2TP ### ### ### ### ### ### ### ### ### MTK++ Info ### ### Function: functionalize::run ### ### Message: Check if the 2-iminoPyridine functional group is in the molecule. match = -3 No fingerprint match for 2-iminoPyridine and 2IP ### ### ### ### ### ### ### ### ### MTK++ Info ### ### Function: functionalize::run ### ### Message: Check if the alpha-D-glucose functional group is in the molecule. match = -3 No fingerprint match for alpha-D-glucose and ADG ### ### ### ### ### ### ### ### ### MTK++ Info ### ### Function: functionalize::run ### ### Message: Check if the alpha-sD-glucose functional group is in the molecule. match = -3 No fingerprint match for alpha-sD-glucose and ASD ### ### ### ### ### ### ### ### ### MTK++ Info ### ### Function: functionalize::run ### ### Message: Check if the 2-deoxy-alpha-sD-glucose functional group is in the molecule. match = -3 No fingerprint match for 2-deoxy-alpha-sD-glucose and 2DA ### ### ### ### ### ### ### ### ### MTK++ Info ### ### Function: functionalize::run ### ### Message: Check if the 1-naphthalene functional group is in the molecule. match = -5 No fingerprint match for 1-naphthalene and NAP ### ### ### ### ### ### ### ### ### MTK++ Info ### ### Function: functionalize::run ### ### Message: Check if the 2,4,5,7-quinoline functional group is in the molecule. match = -3 No fingerprint match for 2,4,5,7-quinoline and QE1 ### ### ### ### ### ### ### ### ### MTK++ Info ### ### Function: functionalize::run ### ### Message: Check if the 2,4,6-quinoline functional group is in the molecule. match = -3 No fingerprint match for 2,4,6-quinoline and QE2 ### ### ### ### ### ### ### ### ### MTK++ Info ### ### Function: functionalize::run ### ### Message: Check if the 2,3,4,5,6,7,8-quinoline functional group is in the molecule. match = -3 No fingerprint match for 2,3,4,5,6,7,8-quinoline and QE3 ### ### ### ### ### ### ### ### ### MTK++ Info ### ### Function: functionalize::run ### ### Message: Check if the 1,3-isoquinoline functional group is in the molecule. match = -3 No fingerprint match for 1,3-isoquinoline and IQ1 ### ### ### ### ### ### ### ### ### MTK++ Info ### ### Function: functionalize::run ### ### Message: Check if the 1,3,4,5,6,7,8-isoquinoline functional group is in the molecule. match = -3 No fingerprint match for 1,3,4,5,6,7,8-isoquinoline and IQ2 ### ### ### ### ### ### ### ### ### MTK++ Info ### ### Function: functionalize::run ### ### Message: Check if the 3-phthalazine functional group is in the molecule. match = -3 No fingerprint match for 3-phthalazine and HT1 ### ### ### ### ### ### ### ### ### MTK++ Info ### ### Function: functionalize::run ### ### Message: Check if the 3,4,5,6,7,8-phthalazine functional group is in the molecule. match = -3 No fingerprint match for 3,4,5,6,7,8-phthalazine and HT2 ### ### ### ### ### ### ### ### ### MTK++ Info ### ### Function: functionalize::run ### ### Message: Check if the 2,4-phthalazinone functional group is in the molecule. match = -3 No fingerprint match for 2,4-phthalazinone and HT3 ### ### ### ### ### ### ### ### ### MTK++ Info ### ### Function: functionalize::run ### ### Message: Check if the 3,4-cinnoline functional group is in the molecule. match = -3 No fingerprint match for 3,4-cinnoline and CI1 ### ### ### ### ### ### ### ### ### MTK++ Info ### ### Function: functionalize::run ### ### Message: Check if the 3,4,5,6,7,8-cinnoline functional group is in the molecule. match = -3 No fingerprint match for 3,4,5,6,7,8-cinnoline and CI2 ### ### ### ### ### ### ### ### ### MTK++ Info ### ### Function: functionalize::run ### ### Message: Check if the 4,6,7-quinazoline functional group is in the molecule. match = -3 No fingerprint match for 4,6,7-quinazoline and IN1 ### ### ### ### ### ### ### ### ### MTK++ Info ### ### Function: functionalize::run ### ### Message: Check if the 2,4,5,6,7,8-quinazoline functional group is in the molecule. match = -3 No fingerprint match for 2,4,5,6,7,8-quinazoline and IN2 ### ### ### ### ### ### ### ### ### MTK++ Info ### ### Function: functionalize::run ### ### Message: Check if the 2,3,5,6,7,8-quinoxaline functional group is in the molecule. match = -3 No fingerprint match for 2,3,5,6,7,8-quinoxaline and NO1 ### ### ### ### ### ### ### ### ### MTK++ Info ### ### Function: functionalize::run ### ### Message: Check if the 6-pterin functional group is in the molecule. match = -3 No fingerprint match for 6-pterin and ER5 ### ### ### ### ### ### ### ### ### MTK++ Info ### ### Function: functionalize::run ### ### Message: Check if the 2,4,6-pteridine functional group is in the molecule. match = -3 No fingerprint match for 2,4,6-pteridine and ER4 ### ### ### ### ### ### ### ### ### MTK++ Info ### ### Function: functionalize::run ### ### Message: Check if the 2,4-pteridine functional group is in the molecule. match = -3 No fingerprint match for 2,4-pteridine and ER3 ### ### ### ### ### ### ### ### ### MTK++ Info ### ### Function: functionalize::run ### ### Message: Check if the 6,7-pterin functional group is in the molecule. match = -3 No fingerprint match for 6,7-pterin and ER2 ### ### ### ### ### ### ### ### ### MTK++ Info ### ### Function: functionalize::run ### ### Message: Check if the 2,4,6,7-pteridine functional group is in the molecule. match = -3 No fingerprint match for 2,4,6,7-pteridine and ER1 ### ### ### ### ### ### ### ### ### MTK++ Info ### ### Function: functionalize::run ### ### Message: Check if the 3-indole functional group is in the molecule. match = -3 No fingerprint match for 3-indole and LE1 ### ### ### ### ### ### ### ### ### MTK++ Info ### ### Function: functionalize::run ### ### Message: Check if the 4-indole functional group is in the molecule. match = -3 No fingerprint match for 4-indole and LE2 ### ### ### ### ### ### ### ### ### MTK++ Info ### ### Function: functionalize::run ### ### Message: Check if the 3,4-indole functional group is in the molecule. match = -3 No fingerprint match for 3,4-indole and LE3 ### ### ### ### ### ### ### ### ### MTK++ Info ### ### Function: functionalize::run ### ### Message: Check if the 3,5-indole functional group is in the molecule. match = -3 No fingerprint match for 3,5-indole and LE4 ### ### ### ### ### ### ### ### ### MTK++ Info ### ### Function: functionalize::run ### ### Message: Check if the 1,2,3,5-indole functional group is in the molecule. match = -3 No fingerprint match for 1,2,3,5-indole and LE5 ### ### ### ### ### ### ### ### ### MTK++ Info ### ### Function: functionalize::run ### ### Message: Check if the 1,3,4,5,6,7-isoindole functional group is in the molecule. match = -3 No fingerprint match for 1,3,4,5,6,7-isoindole and LE6 ### ### ### ### ### ### ### ### ### MTK++ Info ### ### Function: functionalize::run ### ### Message: Check if the 1-dioxoanthracene functional group is in the molecule. match = -3 No fingerprint match for 1-dioxoanthracene and 1DA ### ### ### ### ### ### ### ### ### MTK++ Info ### ### Function: functionalize::run ### ### Message: Check if the 1-fluorenone functional group is in the molecule. match = -3 No fingerprint match for 1-fluorenone and 1FO ### ### ### ### ### ### ### ### ### MTK++ Info ### ### Function: functionalize::run ### ### Message: Check if the 2,2,6,7,8,9-chroman functional group is in the molecule. match = -5 No fingerprint match for 2,2,6,7,8,9-chroman and CHR ### ### ### ### ### ### ### ### ### MTK++ Info ### ### Function: functionalize::run ### ### Message: Check if the benzoxazole functional group is in the molecule. match = -3 No fingerprint match for benzoxazole and BXZ ### ### ### ### ### ### ### ### ### MTK++ Info ### ### Function: functionalize::run ### ### Message: Check if the 2,3,6-benzothiophene functional group is in the molecule. match = -3 No fingerprint match for 2,3,6-benzothiophene and 3BT ### ### ### ### ### ### ### ### ### MTK++ Info ### ### Function: functionalize::run ### ### Message: Check if the pparg_1 functional group is in the molecule. match = -5 No fingerprint match for pparg_1 and PR1 ### ### ### ### ### ### ### ### ### MTK++ Info ### ### Function: functionalize::run ### ### Message: Check if the tryCore1 functional group is in the molecule. match = -3 No fingerprint match for tryCore1 and TYC ### ### ### ### ### ### ### ### ### MTK++ Info ### ### Function: functionalize::run ### ### Message: Check if the tryCore2 functional group is in the molecule. match = -3 No fingerprint match for tryCore2 and TY2 ### ### ### ### ### ### ### ### ### MTK++ Info ### ### Function: functionalize::run ### ### Message: Check if the 1A42 functional group is in the molecule. match = -3 No fingerprint match for 1A42 and F01 ### ### ### ### ### ### ### ### ### MTK++ Info ### ### Function: functionalize::run ### ### Message: Check if the 1BN1 functional group is in the molecule. match = -3 No fingerprint match for 1BN1 and F02 ### ### ### ### ### ### ### ### ### MTK++ Info ### ### Function: functionalize::run ### ### Message: Check if the BN3 functional group is in the molecule. match = -3 No fingerprint match for BN3 and F03 ### ### ### ### ### ### ### ### ### MTK++ Info ### ### Function: functionalize::run ### ### Message: Check if the 1BN4 functional group is in the molecule. match = -3 No fingerprint match for 1BN4 and F04 ### ### ### ### ### ### ### ### ### MTK++ Info ### ### Function: functionalize::run ### ### Message: Check if the 1BNM functional group is in the molecule. match = -3 No fingerprint match for 1BNM and F05 ### ### ### ### ### ### ### ### ### MTK++ Info ### ### Function: functionalize::run ### ### Message: Check if the 1BNN functional group is in the molecule. match = -3 No fingerprint match for 1BNN and F06 ### ### ### ### ### ### ### ### ### MTK++ Info ### ### Function: functionalize::run ### ### Message: Check if the 1BNQ functional group is in the molecule. match = -3 No fingerprint match for 1BNQ and F07 ### ### ### ### ### ### ### ### ### MTK++ Info ### ### Function: functionalize::run ### ### Message: Check if the 1BNT functional group is in the molecule. match = -3 No fingerprint match for 1BNT and F08 ### ### ### ### ### ### ### ### ### MTK++ Info ### ### Function: functionalize::run ### ### Message: Check if the 1BNU functional group is in the molecule. match = -3 No fingerprint match for 1BNU and F09 ### ### ### ### ### ### ### ### ### MTK++ Info ### ### Function: functionalize::run ### ### Message: Check if the 1BNV functional group is in the molecule. match = -3 No fingerprint match for 1BNV and F10 ### ### ### ### ### ### ### ### ### MTK++ Info ### ### Function: functionalize::run ### ### Message: Check if the 1BNW functional group is in the molecule. match = -3 No fingerprint match for 1BNW and F11 ### ### ### ### ### ### ### ### ### MTK++ Info ### ### Function: functionalize::run ### ### Message: Check if the 1CIL functional group is in the molecule. match = -3 No fingerprint match for 1CIL and F12 ### ### ### ### ### ### ### ### ### MTK++ Info ### ### Function: functionalize::run ### ### Message: Check if the 1CIM functional group is in the molecule. match = -3 No fingerprint match for 1CIM and F13 ### ### ### ### ### ### ### ### ### MTK++ Info ### ### Function: functionalize::run ### ### Message: Check if the 1CIN functional group is in the molecule. match = -3 No fingerprint match for 1CIN and F14 ### ### ### ### ### ### ### ### ### MTK++ Info ### ### Function: functionalize::run ### ### Message: Check if the 1CNX functional group is in the molecule. match = -3 No fingerprint match for 1CNX and F15 ### ### ### ### ### ### ### ### ### MTK++ Info ### ### Function: functionalize::run ### ### Message: Check if the 1EOU functional group is in the molecule. match = -3 No fingerprint match for 1EOU and F16 ### ### ### ### ### ### ### ### ### MTK++ Info ### ### Function: functionalize::run ### ### Message: Check if the 1G1D functional group is in the molecule. match = -3 No fingerprint match for 1G1D and F17 ### ### ### ### ### ### ### ### ### MTK++ Info ### ### Function: functionalize::run ### ### Message: Check if the 1G52 functional group is in the molecule. match = -3 No fingerprint match for 1G52 and F18 ### ### ### ### ### ### ### ### ### MTK++ Info ### ### Function: functionalize::run ### ### Message: Check if the 1G53 functional group is in the molecule. match = -3 No fingerprint match for 1G53 and F19 ### ### ### ### ### ### ### ### ### MTK++ Info ### ### Function: functionalize::run ### ### Message: Check if the 1G54 functional group is in the molecule. match = -3 No fingerprint match for 1G54 and F20 ### ### ### ### ### ### ### ### ### MTK++ Info ### ### Function: functionalize::run ### ### Message: Check if the 1I8Z functional group is in the molecule. match = -3 No fingerprint match for 1I8Z and F21 ### ### ### ### ### ### ### ### ### MTK++ Info ### ### Function: functionalize::run ### ### Message: Check if the 1I90 functional group is in the molecule. match = -3 No fingerprint match for 1I90 and F22 ### ### ### ### ### ### ### ### ### MTK++ Info ### ### Function: functionalize::run ### ### Message: Check if the 1I91 functional group is in the molecule. match = -3 No fingerprint match for 1I91 and F23 ### ### ### ### ### ### ### ### ### MTK++ Info ### ### Function: functionalize::run ### ### Message: Check if the 1IF4 functional group is in the molecule. match = -3 No fingerprint match for 1IF4 and F24 ### ### ### ### ### ### ### ### ### MTK++ Info ### ### Function: functionalize::run ### ### Message: Check if the 1IF5 functional group is in the molecule. match = -3 No fingerprint match for 1IF5 and F25 ### ### ### ### ### ### ### ### ### MTK++ Info ### ### Function: functionalize::run ### ### Message: Check if the 1IF6 functional group is in the molecule. match = -3 No fingerprint match for 1IF6 and F26 ### ### ### ### ### ### ### ### ### MTK++ Info ### ### Function: functionalize::run ### ### Message: Check if the 1IF7 functional group is in the molecule. match = -3 No fingerprint match for 1IF7 and F27 ### ### ### ### ### ### ### ### ### MTK++ Info ### ### Function: functionalize::run ### ### Message: Check if the 1IF8 functional group is in the molecule. match = -3 No fingerprint match for 1IF8 and F28 ### ### ### ### ### ### ### ### ### MTK++ Info ### ### Function: functionalize::run ### ### Message: Check if the 1IF9 functional group is in the molecule. match = -3 No fingerprint match for 1IF9 and F29 ### ### ### ### ### ### ### ### ### MTK++ Info ### ### Function: functionalize::run ### ### Message: Check if the 1KWQ functional group is in the molecule. match = -3 No fingerprint match for 1KWQ and F30 ### ### ### ### ### ### ### ### ### MTK++ Info ### ### Function: functionalize::run ### ### Message: Check if the 1KWR functional group is in the molecule. match = -3 No fingerprint match for 1KWR and F31 ### ### ### ### ### ### ### ### ### MTK++ Info ### ### Function: functionalize::run ### ### Message: Check if the 1OKL functional group is in the molecule. match = -3 No fingerprint match for 1OKL and F32 ### ### ### ### ### ### ### ### ### MTK++ Info ### ### Function: functionalize::run ### ### Message: Check if the 1OKM functional group is in the molecule. match = -3 No fingerprint match for 1OKM and F33 ### ### ### ### ### ### ### ### ### MTK++ Info ### ### Function: functionalize::run ### ### Message: Check if the 1OKN functional group is in the molecule. match = -3 No fingerprint match for 1OKN and F34 ### ### ### ### ### ### ### ### ### MTK++ Info ### ### Function: functionalize::run ### ### Message: Check if the 1OQ5 functional group is in the molecule. match = -3 No fingerprint match for 1OQ5 and F35 ### ### ### ### ### ### ### ### ### MTK++ Info ### ### Function: functionalize::run ### ### Message: Check if the 1TTM functional group is in the molecule. match = -3 No fingerprint match for 1TTM and F36 ### ### ### ### ### ### ### ### ### MTK++ Info ### ### Function: functionalize::run ### ### Message: Check if the 1XPZ functional group is in the molecule. match = -3 No fingerprint match for 1XPZ and F37 ### ### ### ### ### ### ### ### ### MTK++ Info ### ### Function: functionalize::run ### ### Message: Check if the 1XQ0 functional group is in the molecule. match = -3 No fingerprint match for 1XQ0 and F38 ### ### ### ### ### ### ### ### ### MTK++ Info ### ### Function: functionalize::run ### ### Message: Check if the 1YDA functional group is in the molecule. match = -3 No fingerprint match for 1YDA and F39 ### ### ### ### ### ### ### ### ### MTK++ Info ### ### Function: functionalize::run ### ### Message: Check if the 1ZE8 functional group is in the molecule. match = -3 No fingerprint match for 1ZE8 and F40 ### ### ### ### ### ### ### ### ### MTK++ Info ### ### Function: prep2xml ### ### Message: Determine Hydrophobic Regions ### ### ### ### ### ### ### ### ### MTK++ Info ### ### Function: prep2xml ### ### Message: Update Library file ### ### ### ### ### ### ### ### ### MTK++ Info ### ### Function: stdLibParser ### ### Message: Writing calib.xml ### ### ### ### ### ### ### ### ### MTK++ Info ### ### Function: Deleting molecule: ### ### Message: UNK ### ### ### ###