rdkit/Code/GraphMol/RGroupDecomposition/test_data/simple3.out2.json at master - rdkit - Gitea: Git with a cup of tea

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Paolo Tosco 6b50f6528c Adds removeAllHydrogenRGroupsAndLabels and fixes kekulization issues (#3944 )

* 1) fixed residual kekulization issues when R-labels are removed from aromatic atoms on the core
2) added removeAllHydrogenRGroupsAndLabels flag, which defaults to True. If set to False,
   unused user-defined labels on the core will be retained. If also removeAllHydrogenRGroups
   is set to False, all-hydrogen user-defined R-groups will be included in the output.
   Under no circumstance dynamically-added R-groups (when onlyMatchAtRGroups=false)
   that are all-hydrogen will be included in the output, as that's not useful (change
   compared to previous behavior)
3) added tests for (1), (2) and for removeAllHydrogenRGroups, that had no tests so far
4) fixed a few documentation typos in the Python code and added some documentation
   to the C++ sources

* added missing test files

Co-authored-by: Paolo Tosco <paolo.tosco@novartis.com>

2021-03-19 04:57:50 +01:00

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 [
     {
         "Core": "c1cc2[nH+]cc([*:4])cc2[nH]1",
         "R4": "[H][*:4]"
     },
     {
         "Core": "c1cc2[nH+]cc([*:4])cc2[nH]1",
         "R4": "C[*:4]"
     }
 ]