mirror of
https://github.com/rdkit/rdkit.git
synced 2026-06-07 22:44:25 +08:00
dd21db1b06
* add the ring decomposer lib (temporarily?) * simplify makefile * very basics work * backup * basics working * builds and basic tests pass * get this building again * expose the ring families * add tests on the python side * make the pywrapper for this optional * remove some extra bits * cleanup * switch to using RDL as an external project * make sure this still works if we do not use the URF code * remove BUILD_ALWAYS * fix linkage of Java wrapper and cartridge (hopefully) * fix cmake for wrappers (hopefully) * forgot a semicolon * try to force URF lib to build first * improve memory management and interface * fix dependency specifier * make pointer initialization explicit This may not be necessary, but it feels safer. * not pleasing and needs to be cleaned up but it builds * not pleasing and needs to be cleaned up but it builds * cleanup in preparation for merging * cleanup in preparation for merging * switch to rareylab repo * fix updated copyright date * Fix updated copyright date * switch to a specific library tag Co-Authored-By: Florian Flachsenberg <flachsenberg@zbh.uni-hamburg.de> * change in response to review
97 lines
3.1 KiB
C++
97 lines
3.1 KiB
C++
//
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// Copyright (C) Greg Landrum 2007-2017
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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 <RDBoost/python.h>
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#include <RDBoost/Wrap.h>
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#include <GraphMol/RDKitBase.h>
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#include <RDGeneral/types.h>
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namespace python = boost::python;
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namespace {
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using namespace RDKit;
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python::object atomRings(const RingInfo *self) {
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python::list res;
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for (const auto &ring : self->atomRings()) {
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res.append(python::tuple(ring));
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}
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return python::tuple(res);
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}
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python::object bondRings(const RingInfo *self) {
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python::list res;
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for (const auto &ring : self->bondRings()) {
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res.append(python::tuple(ring));
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}
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return python::tuple(res);
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}
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#ifdef RDK_USE_URF
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python::object atomRingFamilies(const RingInfo *self) {
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python::list res;
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for (const auto &ring : self->atomRingFamilies()) {
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res.append(python::tuple(ring));
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}
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return python::tuple(res);
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}
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python::object bondRingFamilies(const RingInfo *self) {
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python::list res;
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for (const auto &ring : self->bondRingFamilies()) {
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res.append(python::tuple(ring));
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}
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return python::tuple(res);
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}
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#endif
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void addRing(RingInfo *self,python::object atomRing, python::object bondRing){
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unsigned int nAts = python::extract<unsigned int>(atomRing.attr("__len__")());
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unsigned int nBnds = python::extract<unsigned int>(bondRing.attr("__len__")());
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if(nAts != nBnds) throw_value_error("list sizes must match");
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if(!self->isInitialized()) self->initialize();
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INT_VECT aring(nAts);
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INT_VECT bring(nAts);
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for (unsigned int i = 0; i < nAts; ++i) {
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aring[i] = python::extract<int>(atomRing[i])();
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bring[i] = python::extract<int>(bondRing[i])();
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}
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self->addRing(aring,bring);
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}
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}
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namespace RDKit {
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std::string classDoc = "contains information about a molecule's rings\n";
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struct ringinfo_wrapper {
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static void wrap() {
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python::class_<RingInfo>("RingInfo", classDoc.c_str(), python::no_init)
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.def("IsAtomInRingOfSize", &RingInfo::isAtomInRingOfSize)
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.def("MinAtomRingSize", &RingInfo::minAtomRingSize)
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.def("IsBondInRingOfSize", &RingInfo::isBondInRingOfSize)
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.def("MinBondRingSize", &RingInfo::minBondRingSize)
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.def("NumAtomRings", &RingInfo::numAtomRings)
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.def("NumBondRings", &RingInfo::numBondRings)
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.def("NumRings", &RingInfo::numRings)
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.def("AtomRings", atomRings)
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.def("BondRings", bondRings)
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#ifdef RDK_USE_URF
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.def("NumRingFamilies", &RingInfo::numRingFamilies)
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.def("NumRelevantCycles", &RingInfo::numRelevantCycles)
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.def("AtomRingFamilies", atomRingFamilies)
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.def("BondRingFamilies", bondRingFamilies)
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.def("AreRingFamiliesInitialized", &RingInfo::areRingFamiliesInitialized)
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#endif
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.def("AddRing", addRing, (python::arg("self"),python::arg("atomIds"),python::arg("bondIds")),
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"Adds a ring to the set. Be very careful with this operation.");
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};
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};
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} // end of namespace
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void wrap_ringinfo() { RDKit::ringinfo_wrapper::wrap(); }
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