mirror of
https://github.com/rdkit/rdkit.git
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76 lines
2.9 KiB
C++
76 lines
2.9 KiB
C++
// $Id$
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//
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// Copyright (C) 2004-2006 Rational Discovery LLC
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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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#define NO_IMPORT_ARRAY
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#include <boost/python.hpp>
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#include <RDGeneral/types.h>
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#include <RDBoost/pyint_api.h>
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#include <GraphMol/RDKitBase.h>
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#include <GraphMol/MolChemicalFeatures/MolChemicalFeature.h>
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#include <GraphMol/MolChemicalFeatures/MolChemicalFeatureFactory.h>
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namespace python = boost::python;
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namespace RDKit {
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PyObject *getFeatAtomIds(const MolChemicalFeature &feat) {
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const MolChemicalFeature::AtomPtrContainer &atoms = feat.getAtoms();
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PyObject *res = PyTuple_New(atoms.size());
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MolChemicalFeature::AtomPtrContainer_CI aci;
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int idx=0;
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for (aci = atoms.begin(); aci != atoms.end(); ++aci) {
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PyTuple_SetItem(res,idx,PyInt_FromLong((*aci)->getIdx()));
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idx++;
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}
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return res;
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}
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std::string featClassDoc="Class to represent a chemical feature.\n\
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These chemical features may or may not have been derived from molecule object;\n\
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i.e. it is possible to have a chemical feature that was created just from its type\n\
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and location.\n";
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struct feat_wrapper {
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static void wrap() {
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python::class_<MolChemicalFeature,FeatSPtr>("MolChemicalFeature", featClassDoc.c_str(),
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python::no_init)
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.def("GetId", &MolChemicalFeature::getId,
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"Returns the identifier of the feature\n")
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.def("GetFamily", &MolChemicalFeature::getFamily,
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"Get the family to which the feature belongs; donor, acceptor, etc.",
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python::return_value_policy<python::copy_const_reference>())
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.def("GetType", &MolChemicalFeature::getType,
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"Get the specific type for the feature",
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python::return_value_policy<python::copy_const_reference>())
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.def("GetPos",
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(RDGeom::Point3D (MolChemicalFeature::*)(int) const)&MolChemicalFeature::getPos,
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(python::arg("self"),python::arg("confId")=-1),
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"Get the location of the chemical feature")
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.def("GetAtomIds", getFeatAtomIds,
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"Get the IDs of the atoms that participate in the feature")
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.def("GetMol", &MolChemicalFeature::getMol,
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"Get the molecule used to derive the features",
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python::return_value_policy<python::reference_existing_object>())
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.def("GetFactory", &MolChemicalFeature::getFactory,
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"Get the factory used to generate this feature",
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python::return_value_policy<python::reference_existing_object>())
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.def("ClearCache",&MolChemicalFeature::clearCache,
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"Clears the cache used to store position information.")
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;
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};
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};
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}
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void wrap_MolChemicalFeat() {
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RDKit::feat_wrapper::wrap();
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}
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