mirror of
https://github.com/rdkit/rdkit.git
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c060e5de98
* bring over some new functionality * adjust your expectations * more tests * additional cleanup and testing * implement fix from #5407 * more testing * a bit of optimization * add the new func to the python wrappers * cleanup * findPossible working in the new code NOTE: the combination of findPossible and cleanIt does not work and needs to be disallowed * do some cleanup * better handling of UNKNOWN (not unspecified) atoms and bonds * update * backup... we're close * catch_chirality tests all pass * all tests pass * cleanup * docs and a bit of optimization * "optimization" which makes things slower... maybe revert this * we don't need cleanExistingStereo() anymore... get rid of it * cleanup * changes in response to review
39 lines
1.2 KiB
C++
39 lines
1.2 KiB
C++
//
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// Copyright (C) 2020-2022 Greg Landrum and T5 Informatics GmbH
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//
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// @@ All Rights Reserved @@
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// This file is part of the RDKit.
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// The contents are covered by the terms of the BSD license
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// which is included in the file license.txt, found at the root
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// of the RDKit source tree.
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//
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#include <RDBoost/python.h>
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#include <string>
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#include <GraphMol/RDKitBase.h>
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#include <GraphMol/Chirality.h>
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#include <RDBoost/Wrap.h>
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namespace python = boost::python;
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namespace RDKit {
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struct chiralityops_wrapper {
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static void wrap() {
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RegisterVectorConverter<Chirality::StereoInfo>();
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python::def(
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"FindPotentialStereo",
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(std::vector<Chirality::StereoInfo>(*)(ROMol &, bool, bool)) &
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Chirality::findPotentialStereo,
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(python::arg("mol"), python::arg("cleanIt") = false,
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python::arg("flagPossible") = true),
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"find potential stereo elements in a molecule and returns them as StereoInfo objects\n\
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Note that this function is still somewhat experimental and the API\n\
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and results may change in a future release.",
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python::with_custodian_and_ward_postcall<0, 1>());
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};
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};
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} // namespace RDKit
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void wrap_chiralityops() { RDKit::chiralityops_wrapper::wrap(); }
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