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Laboratoire-de-Chemoinformatique / Synt-On

Open-source tool for synthons-based library design.
BSD 3-Clause "New" or "Revised" License
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Suzuki couplings #3

Open tkram01 opened 2 years ago

tkram01 commented 2 years ago

Hello,

Should

self.__marksCombinations = {'C:10': ['N:20', 'O:20', 'C:20', 'c:20', 'n:20', 'S:20'], 'c:10': ['N:20', 'O:20', 'C:20', 'c:20', 'n:20', 'S:20'], 'c:20': ['N:11', 'C:10', 'c:10'], 'C:20': ['C:10', 'c:10'], 'c:21': ['N:20', 'O:20', 'n:20'], 'C:21': ['N:20', 'n:20'], 'N:20': ['C:10', 'c:10', 'C:21', 'c:21', 'S:10'], 'N:11': ['c:20'], 'n:20': ['C:10', 'c:10', 'C:21', 'c:21'], 'O:20': ['C:10', 'c:10', 'c:21'], 'S:20': ['C:10', 'c:10'], 'S:10': ['N:20'], 'C:30': ['C:40', 'N:40'], 'C:40': ['C:30'], 'C:50': ['C:50'], 'C:70': ['C:60', 'c:60'], 'c:60':['C:70'], 'C:60': ['C:70'], 'N:40': ['C:30'] }

be updated to

self.__marksCombinations = {'C:10': ['N:20', 'O:20', 'C:20', 'c:20', 'n:20', 'S:20'], 'c:10': ['N:20', 'O:20', 'C:20', 'c:20', 'n:20', 'S:20','c:21'], 'c:20': ['N:11', 'C:10', 'c:10'], 'C:20': ['C:10', 'c:10'], 'c:21': ['N:20', 'O:20', 'n:20', 'c:10'], 'C:21': ['N:20', 'n:20'], 'N:20': ['C:10', 'c:10', 'C:21', 'c:21', 'S:10'], 'N:11': ['c:20'], 'n:20': ['C:10', 'c:10', 'C:21', 'c:21'], 'O:20': ['C:10', 'c:10', 'c:21'], 'S:20': ['C:10', 'c:10'], 'S:10': ['N:20'], 'C:30': ['C:40', 'N:40'], 'C:40': ['C:30'], 'C:50': ['C:50'], 'C:70': ['C:60', 'c:60'], 'c:60':['C:70'], 'C:60': ['C:70'], 'N:40': ['C:30'] }

to enable Suzuki couplings to work?

suzuki

I believe at the moment these c-c couplings aren't getting through the marks|allowedMarks check