1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38
|
//
// 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>());
};
};
} // namespace RDKit
void wrap_chiralityops() { RDKit::chiralityops_wrapper::wrap(); }
|