Fixes #7306 #7510
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Fixes #7306 #7510
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Do not cross bonds which were previously aromatic
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@rvianello here's a proposed fix for this issue |
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@greglandrum thank you for this fix, it worked as desired on a couple of structures I tested. Thank you also for the explanation posted to #7306. |
Merge branch 'master' into fix/github7306
bp-kelley
reviewed
Jun 20, 2024
| @@ -113,7 +113,8 @@ void write_template(std::ostringstream &res, RDKit::ROMol &tpl) { | |||
| } | |||
| RDKit::FileParserUtils::moveAdditionalPropertiesToSGroups(trwmol); | |||
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| res << RDKit::FileParserUtils::getV3000CTAB(trwmol, -1); | |||
| boost::dynamic_bitset<> wasAromatic(trwmol.getNumBonds()); | |||
| res << RDKit::FileParserUtils::getV3000CTAB(trwmol, wasAromatic, -1); | |||
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Due to the new getV3000CTab internally using the wasAromatic bitset, does this need to be changed or can it be the original:
res << RDKit::FileParserUtils::getV3000CTAB(trwmol, -1);
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you're right; there's no reason to change this.
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@bp-kelley I made the change you suggested |
greglandrum
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Jul 1, 2024
e-kwsm
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Jul 8, 2024
* Fixes rdkit#7306 Do not cross bonds which were previously aromatic * revert one of the test changes * change in response to review --------- Co-authored-by: Riccardo Vianello <riccardo.vianello@gmail.com>
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Do not cross bonds which were previously aromatic