Re: [Rdkit-discuss] GetSubstructMatches and unique match

2020-05-04 Thread Jean-Marc Nuzillard
Dear Quoc-Tuan, GetSubstructMatches() tries to find isoprene at all positions where this is possible. You may want to test your SMARTS and its matching with structures at this great place: https://smartsview.zbh.uni-hamburg.de/ Maybe you would prefer to known whether borneol follows the

Re: [Rdkit-discuss] GetSubstructMatches and unique match

2020-05-04 Thread Paolo Tosco
Dear Quoc-Tuan, On 04/05/2020 09:10, Greenpharma S.A.S. wrote: Dear All, Please could you help with the following problem (I could not find answers in discussion list) ? pattern='C~C~C(~C)~C' smiles='O[C@H]1C[C@H]2C([C@@]1(C)CC2)(C)C' pat = Chem.MolFromSmiles(pattern) mol =

[Rdkit-discuss] GetSubstructMatches and unique match

2020-05-04 Thread Greenpharma S.A.S.
Dear All, Please could you help with the following problem (I could not find answers in discussion list) ? pattern='C~C~C(~C)~C' smiles='O[C@H]1C[C@H]2C([C@@]1(C)CC2)(C)C' pat = Chem.MolFromSmiles(pattern) mol = Chem.MolFromSmiles(smiles) res = mol.GetSubstructMatches(pat, uniquify=True)