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Optionally forward Enhanced Stereo Group ids (#6560)

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* add id members to StereoGroup class

* add optional read id argument to StereoGroup constructors

* add functions forward Stereo Group Ids and assign the missing ones

* update ops updating stereogroups to forward read id

* update CX Smiles to parse/write stereogroup ids

* Add test cases for stereo group id forwarding/canonicalization

* update mol block (V3K only) to parse/write stereogroup ids

* update pickling to parse/write stereogroup ids

* update cdxml parser to store stereogroup ids

* update mol interchange to parse/write stereogroup ids

* update draw code with new stere group ids

* update test

* add some tests

* Update Code/GraphMol/Wrap/rdmolfiles.cpp

Co-authored-by: Greg Landrum <greg.landrum@gmail.com>

* Update Code/GraphMol/Wrap/rdmolfiles.cpp

Co-authored-by: Greg Landrum <greg.landrum@gmail.com>

* Update Code/GraphMol/Canon.cpp

Co-authored-by: Greg Landrum <greg.landrum@gmail.com>

* Update Code/GraphMol/SmilesParse/CXSmilesOps.cpp

Co-authored-by: Greg Landrum <greg.landrum@gmail.com>

* review

---------

Co-authored-by: Greg Landrum <greg.landrum@gmail.com>
This commit is contained in:
Ric
2023-07-27 12:53:40 -04:00
committed by GitHub
parent a8d9e6de9c
commit d033aee043
25 changed files with 418 additions and 120 deletions
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2
Code/GraphMol/MolOps.cpp
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@@ -756,7 +756,7 @@ std::vector<ROMOL_SPTR> getMolFrags(const ROMol &mol, bool sanitizeFrags,
}
}
if (!sgats.empty()) {
fragsgs.push_back(StereoGroup(sg.getGroupType(), sgats));
fragsgs.emplace_back(sg.getGroupType(), sgats, sg.getReadId());
}
}
if (!fragsgs.empty()) {