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Towards #2468 (RDKit interoperability GSOC project)
* Overview of work done in PR This PR adds the `RDKitConverter` class which converts MDAnalysis `Universe`/`Atomgroup` objects to `RDKit rdchem.Mol` objects. * Limitations - Bonds and elements must be present (the former will be inferred if not present). - This converter mainly aims at supporting cases where explicit hydrogens are present. * Extra implementation details - Bond order and formal charges are inferred via atomic valencies & the number of unpaired electrons (see `_infer_bo_and_charges`). - In part due to the influence of atom read order on inferring, bond conjugation and functional groups are standardized using SMARTS reactions (see `_standardize_patterns`). * Other changes Also includes some PEP8 changes and some cleaning up of the tests for the `RDKITReader`. * References For more information on the development process for this PR, see: 1) https://cbouy.github.io/blog/2020/07/01/rdkit-converter 2) https://cbouy.github.io/blog/2020/07/22/rdkit-converter-part2
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package/doc/sphinx/source/documentation_pages/converters/RDKitParser.rst
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.. automodule:: MDAnalysis.topology.RDKitParser | ||
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.. automodule:: MDAnalysis.coordinates.RDKit |
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package/doc/sphinx/source/documentation_pages/topology/RDKitParser.rst
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