SMILES Parse Error
youcefBouraoui opened this issue · comments
Hello, first of all thank you for sharing ...
So the problem is when i run bash score.sh a lot of errors occurs idk if this is normal or what?
[02:09:41] SMILES Parse Error: extra open parentheses for input: 'COC(=O)[C@H](Cc1ccc(NC(=O)Cc2ccc3c(n2)NCCC3)Nc1ccc(C[C@H](NC(=O)c2c(Cl)cccc2Cl)C(=O)O)cc1' [02:09:41] SMILES Parse Error: extra open parentheses for input: 'COc1cccc(Nc2c(C(N)=O)cnc3c(C)cc(S(=O)(=O)c4cccc(C(=O)Nc5cccc(C#CCCC=O)c5)c4)cc23)c1.CC(C)(C)[Si](C)(C)O[C@@H](CNCCCC#Cc1ccc(O)c2[nH]c(=O)ccc12' [02:09:41] SMILES Parse Error: unclosed ring for input: 'Cn1cc(-c2ccc(B3OC(C)(C)C(C)(C)O3)cc2)cn1.O=C(C1CC1)N1CC[C@@H]2CN(C(=O)C3CC3)C(=O)C2(CC2)C1' [02:09:41] Can't kekulize mol. Unkekulized atoms: 7 8 9 10 11 12 13 14 15 [02:09:41] Can't kekulize mol. Unkekulized atoms: 6 7 8 9 10 11 12 13 15 [02:09:41] SMILES Parse Error: extra open parentheses for input: 'CC(C)(C)OC(=O)N1CC[C@@H](CNc2ncc(N)c(NCc3cc(Br)ccc3Cl)c2n1.O=C(n1ccnc1)n1ccnc1' [02:09:41] SMILES Parse Error: extra close parentheses while parsing: COC(=O)c1cc2ccc3c(c2c(-c2ccc4c(c2)OCO4)OCO3)OCO3)OC [02:09:41] Pre-condition Violation no atoms Violation occurred on line 173 in file /home/conda/feedstock_root/build_artifacts/rdkit_1570452983083/work/Code/GraphMol/ROMol.cpp Failed Expression: getNumAtoms() > 0 Pre-condition Violation bond already exists Violation occurred on line 386 in file /home/conda/feedstock_root/build_artifacts/rdkit_1570452983083/work/Code/GraphMol/ROMol.cpp Failed Expression: !(boost::edge(bond_pin->getBeginAtomIdx(), bond_pin->getEndAtomIdx(), d_graph) .second) [02:09:41] SMILES Parse Error: unclosed ring for input: 'COc1c(C)c(C)c2c(c1C)C(O)(CCC1)CN2c1ccc(Cl)cc1' [02:09:41] SMILES Parse Error: extra close parentheses while parsing: C=CC(=O)O.C=C[C@@H](NC(C1CC1)C1CC1)c1ccc(Cl)cc1)c1cccc(Cl)c1 [02:09:41] Pre-condition Violation no atoms Violation occurred on line 173 in file /home/conda/feedstock_root/build_artifacts/rdkit_1570452983083/work/Code/GraphMol/ROMol.cpp Failed Expression: getNumAtoms() > 0 [02:09:41] Can't kekulize mol. Unkekulized atoms: 8 9 11 12 13 23 26 [02:09:41] Can't kekulize mol. Unkekulized atoms: 4 8 9 11 12 13 14 15 16 [02:09:41] SMILES Parse Error: extra close parentheses while parsing: COc1ccccc1[C@H](C)C(=O)O.COc1ccccc1C12CCC(O)(c3ccccc3)[C@@H]3CNC[C@@H]3[C@@]2(O)c2ccccc2)c1