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//
// Copyright (C) 2020-2022 Greg Landrum and T5 Informatics GmbH
//
// @@ All Rights Reserved @@
// This file is part of the RDKit.
// The contents are covered by the terms of the BSD license
// which is included in the file license.txt, found at the root
// of the RDKit source tree.
//
#include <RDBoost/python.h>
#include <string>
#include <GraphMol/RDKitBase.h>
#include <GraphMol/Chirality.h>
#include <RDBoost/Wrap.h>
namespace python = boost::python;
namespace RDKit {
struct chiralityops_wrapper {
static void wrap() {
RegisterVectorConverter<Chirality::StereoInfo>();
python::def(
"FindPotentialStereo",
(std::vector<Chirality::StereoInfo>(*)(ROMol &, bool, bool)) &
Chirality::findPotentialStereo,
(python::arg("mol"), python::arg("cleanIt") = false,
python::arg("flagPossible") = true),
"find potential stereo elements in a molecule and returns them as StereoInfo objects\n\
Note that this function is still somewhat experimental and the API\n\
and results may change in a future release.",
python::with_custodian_and_ward_postcall<0, 1>());
python::def("CleanupStereoGroups", &Chirality::cleanupStereoGroups,
(python::arg("mol")),
"removes atoms without specified chirality from stereo groups");
};
};
} // namespace RDKit
void wrap_chiralityops() { RDKit::chiralityops_wrapper::wrap(); }
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