mirror of
https://github.com/rdkit/rdkit.git
synced 2026-06-06 22:39:55 +08:00
170796a175
* backup, definitely does not work * remove obsolete test (not even really sure anymore that's a bug) * remove code from a false path * at this point the code passes all tests * backup * handle isotopes and h counts properly * remove some compiler warnings * all tests passing * Use InChI minimimum ring size for bonds * Fixes edge-case bug in canonicalization when bond labels are provided * cleanup, no substance here * fixes the last set of problems I've seen * document that this is still experimental * remove obsolete/testing comments * stop considering charge and H count in chirality
38 lines
1.2 KiB
C++
38 lines
1.2 KiB
C++
//
|
|
// Copyright (C) 2020 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\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(); }
|