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6b50f6528c
* 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>
16 lines
360 B
JSON
16 lines
360 B
JSON
[
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{
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"Core": "c1c([*:4])c([*:3])[n+]([*:2])c2ccn([*:1])c12",
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"R1": "[H][*:1]",
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"R2": "[H][*:2]",
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"R3": "[H][*:3]",
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"R4": "[H][*:4]"
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},
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{
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"Core": "c1c([*:4])c([*:3])[n+]([*:2])c2ccn([*:1])c12",
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"R1": "[H][*:1]",
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"R2": "[H][*:2]",
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"R3": "[H][*:3]",
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"R4": "C[*:4]"
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}
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] |