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* Issue #2108: Read Enhanced Stereochemistry from Python This wraps enhanced stereochemistry data for an ROMol for use in Python and includes a test that demonstrates access. * Adds test for potential memory management problems (also fixes incorrect class name and bad docstring) * Corrected file reading idiom and object lifetime test logic
54 lines
1.7 KiB
C++
54 lines
1.7 KiB
C++
//
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// Copyright (C) 2018 Dan Nealschneider
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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 <boost/python/suite/indexing/vector_indexing_suite.hpp>
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#include <string>
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// ours
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#include <GraphMol/RDKitBase.h>
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#include <GraphMol/StereoGroup.h>
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namespace python = boost::python;
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namespace RDKit {
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std::string stereoGroupClassDoc =
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"A collection of atoms with a defined stereochemical relationship.\n\n"
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"Used to help represent a sample with unknown stereochemistry, or that "
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"is a mix\nof diastereomers.\n";
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struct stereogroup_wrap {
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static void wrap() {
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python::enum_<RDKit::StereoGroupType>(
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"StereoGroupType")
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.value("STEREO_ABSOLUTE", RDKit::StereoGroupType::STEREO_ABSOLUTE)
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.value("STEREO_OR", RDKit::StereoGroupType::STEREO_OR)
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.value("STEREO_AND", RDKit::StereoGroupType::STEREO_AND)
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.export_values();
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python::class_<ROMol::ATOM_PTR_VECT>("AtomVector")
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.def(python::vector_indexing_suite<ROMol::ATOM_PTR_VECT>());
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python::class_<StereoGroup, boost::shared_ptr<StereoGroup>> (
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"StereoGroup", stereoGroupClassDoc.c_str(), python::init<>())
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.def("GetGroupType", &StereoGroup::getGroupType,
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"Returns the StereoGroupType.\n")
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.def("GetAtoms", &StereoGroup::getAtoms,
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"Access the atoms in the StereoGroup.\n",
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python::return_internal_reference<
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1, python::with_custodian_and_ward_postcall<0, 1>>());
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}
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};
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}
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void wrap_stereogroup() { RDKit::stereogroup_wrap::wrap(); }
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