Re: [Rdkit-discuss] GetSubstructMatches and unique match

2020-05-06 Thread Quoc-Tuan DO
Dear Paolo, Thank you again for your code. Sorry for bothering you again. It works all fine for monoterpenes but not for diterpenes, sesquiterpenes nor triterpenes. pattern: C~C~C(~C)~C mol1: CC(=O)O[C@H]1CC[C@]2([C@H](C1(C)C)CC=C([C@@H]2CC/C(=C/C(=O)O)/C)C)C => ((17, 18, 19, 20, 23), (16,

Re: [Rdkit-discuss] GetSubstructMatches and unique match

2020-05-05 Thread Quoc-Tuan DO
Dear Paolo, Thank you for your reply. I understand now... I did not use uniquify option first then only uniquify=True. I thought the default would be uniquify=False. Actually my problem is to find 2 distinct units of isoprene (pattern) in the borneol (smiles) as

Re: [Rdkit-discuss] substructure matching

2020-07-10 Thread Quoc-Tuan DO
Hello, I am not very familiar with smiles/smarts and find the following results quite puzzling: >>> patt = Chem.MolFromSmiles('c1ccc(cc1)C~C2NC~Cc3c23.c1ccc(cc1)C~C2NC~Cc3c23') >>> mol =

[Rdkit-discuss] substructure matching

2020-07-21 Thread Quoc-Tuan DO
Hello, I am not very familiar with smiles/smarts and find the following results quite puzzling: >>> patt = Chem.MolFromSmiles('c1ccc(cc1)C~C2NC~Cc3c23.c1ccc(cc1)C~C2NC~Cc3c23') >>> mol =