mirror of
https://github.com/rdkit/rdkit.git
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3836049ab2
* SHARED-12256: Add test and change function.
* SHARED-12256: Update to only wrapping changes.
* SHARED-12256: Parameterize tests.
* SHARED-12256: GetPropIfPresent changes.
* Revert "SHARED-12256: GetPropIfPresent changes."
This reverts commit f598f8c161.
* SHARED-12256: Make default the keyword in the boost wrappings.
* SHARED-12256: Overload function instead of using a sentinel.
* SHARED-12256: Extend GetProp changes.
* SHARED-12256: Add entry point for tests and fix tests.
380 lines
17 KiB
C++
380 lines
17 KiB
C++
//
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// Copyright (C) 2019 Greg Landrum
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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 <string>
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// ours
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#include <GraphMol/RDKitBase.h>
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#include <GraphMol/SubstanceGroup.h>
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#include <RDBoost/Wrap.h>
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#include "props.hpp"
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namespace python = boost::python;
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namespace RDKit {
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namespace {
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SubstanceGroup *getMolSubstanceGroupWithIdx(ROMol &mol, unsigned int idx) {
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auto &sgs = getSubstanceGroups(mol);
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if (idx >= sgs.size()) {
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throw_index_error(idx);
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}
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return &(sgs[idx]);
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}
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std::vector<SubstanceGroup> getMolSubstanceGroups(ROMol &mol) {
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return getSubstanceGroups(mol);
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}
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void clearMolSubstanceGroups(ROMol &mol) {
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std::vector<SubstanceGroup> &sgs = getSubstanceGroups(mol);
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sgs.clear();
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}
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SubstanceGroup *createMolSubstanceGroup(ROMol &mol, std::string type) {
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SubstanceGroup sg(&mol, type);
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addSubstanceGroup(mol, sg);
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return &(getSubstanceGroups(mol).back());
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}
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SubstanceGroup *createMolDataSubstanceGroup(ROMol &mol, std::string fieldName,
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std::string value) {
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SubstanceGroup sg(&mol, "DAT");
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sg.setProp("FIELDNAME", fieldName);
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STR_VECT dataFields{value};
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sg.setProp("DATAFIELDS", dataFields);
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addSubstanceGroup(mol, sg);
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return &(getSubstanceGroups(mol).back());
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}
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SubstanceGroup *addMolSubstanceGroup(ROMol &mol, const SubstanceGroup &sgroup) {
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addSubstanceGroup(mol, sgroup);
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return &(getSubstanceGroups(mol).back());
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}
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void addBracketHelper(SubstanceGroup &self, python::object pts) {
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unsigned int sz = boost::python::len(pts);
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if (sz != 2 && sz != 3) {
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throw_value_error("pts object have a length of 2 or 3");
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}
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SubstanceGroup::Bracket bkt;
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python::stl_input_iterator<RDGeom::Point3D> beg(pts);
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for (unsigned int i = 0; i < sz; ++i) {
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bkt[i] = *beg;
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++beg;
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}
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self.addBracket(bkt);
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}
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python::tuple getCStatesHelper(const SubstanceGroup &self) {
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python::list res;
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for (const auto &cs : self.getCStates()) {
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res.append(cs);
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}
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return python::tuple(res);
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}
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python::tuple getBracketsHelper(const SubstanceGroup &self) {
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python::list res;
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for (const auto &brk : self.getBrackets()) {
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res.append(python::make_tuple(brk[0], brk[1], brk[2]));
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}
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return python::tuple(res);
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}
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python::tuple getAttachPointsHelper(const SubstanceGroup &self) {
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python::list res;
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for (const auto &ap : self.getAttachPoints()) {
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res.append(ap);
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}
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return python::tuple(res);
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}
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void SetAtomsHelper(SubstanceGroup &self, const python::object &iterable) {
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std::vector<unsigned int> atoms;
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pythonObjectToVect(iterable, atoms);
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self.setAtoms(atoms);
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}
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void SetParentAtomsHelper(SubstanceGroup &self,
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const python::object &iterable) {
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std::vector<unsigned int> patoms;
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pythonObjectToVect(iterable, patoms);
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self.setParentAtoms(patoms);
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}
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void SetBondsHelper(SubstanceGroup &self, const python::object &iterable) {
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std::vector<unsigned int> bonds;
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pythonObjectToVect(iterable, bonds);
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self.setBonds(bonds);
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}
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} // namespace
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std::string sGroupClassDoc =
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"A collection of atoms and bonds with associated properties\n";
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struct sgroup_wrap {
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static void wrap() {
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RegisterVectorConverter<SubstanceGroup>("SubstanceGroup_VECT");
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python::class_<SubstanceGroup::CState,
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boost::shared_ptr<SubstanceGroup::CState>>(
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"SubstanceGroupCState", "CSTATE for a SubstanceGroup",
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python::init<>(python::args("self")))
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.def_readonly("bondIdx", &SubstanceGroup::CState::bondIdx)
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.def_readonly("vector", &SubstanceGroup::CState::vector);
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python::class_<SubstanceGroup::AttachPoint,
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boost::shared_ptr<SubstanceGroup::AttachPoint>>(
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"SubstanceGroupAttach", "AttachPoint for a SubstanceGroup",
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python::init<>(python::args("self")))
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.def_readonly("aIdx", &SubstanceGroup::AttachPoint::aIdx,
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"attachment index")
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.def_readonly("lvIdx", &SubstanceGroup::AttachPoint::lvIdx,
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"leaving atom or index (0 for implied)")
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.def_readonly("id", &SubstanceGroup::AttachPoint::id, "attachment id");
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python::class_<SubstanceGroup, boost::shared_ptr<SubstanceGroup>>(
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"SubstanceGroup", sGroupClassDoc.c_str(), python::no_init)
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.def("GetOwningMol", &SubstanceGroup::getOwningMol,
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"returns the molecule owning this SubstanceGroup",
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python::return_internal_reference<>(), python::args("self"))
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.def("GetIndexInMol", &SubstanceGroup::getIndexInMol,
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python::args("self"),
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"returns the index of this SubstanceGroup in the owning "
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"molecule's list.")
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.def("GetAtoms", &SubstanceGroup::getAtoms,
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"returns a list of the indices of the atoms in this "
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"SubstanceGroup",
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python::return_value_policy<python::copy_const_reference>(),
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python::args("self"))
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.def("GetParentAtoms", &SubstanceGroup::getParentAtoms,
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"returns a list of the indices of the parent atoms in this "
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"SubstanceGroup",
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python::return_value_policy<python::copy_const_reference>(),
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python::args("self"))
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.def("GetBonds", &SubstanceGroup::getBonds,
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"returns a list of the indices of the bonds in this "
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"SubstanceGroup",
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python::return_value_policy<python::copy_const_reference>(),
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python::args("self"))
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.def("SetAtoms", SetAtomsHelper, python::args("self", "iterable"),
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"Set the list of the indices of the atoms in this "
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"SubstanceGroup.\nNote that this does not update "
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"properties, CStates or Attachment Points.")
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.def("SetParentAtoms", SetParentAtomsHelper,
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python::args("self", "iterable"),
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"Set the list of the indices of the parent atoms in this "
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"SubstanceGroup.\nNote that this does not update "
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"properties, CStates or Attachment Points.")
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.def("SetBonds", SetBondsHelper, python::args("self", "iterable"),
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"Set the list of the indices of the bonds in this "
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"SubstanceGroup.\nNote that this does not update "
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"properties, CStates or Attachment Points.")
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.def("AddAtomWithIdx", &SubstanceGroup::addAtomWithIdx,
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python::args("self", "idx"))
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.def("AddBondWithIdx", &SubstanceGroup::addBondWithIdx,
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python::args("self", "idx"))
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.def("AddParentAtomWithIdx", &SubstanceGroup::addParentAtomWithIdx,
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python::args("self", "idx"))
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.def("AddAtomWithBookmark", &SubstanceGroup::addAtomWithBookmark,
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python::args("self", "mark"))
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.def("AddParentAtomWithBookmark",
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&SubstanceGroup::addParentAtomWithBookmark,
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python::args("self", "mark"))
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.def("AddCState", &SubstanceGroup::addCState,
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python::args("self", "bondIdx", "vector"))
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.def("GetCStates", getCStatesHelper, python::args("self"))
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.def("AddBondWithBookmark", &SubstanceGroup::addBondWithBookmark,
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python::args("self", "mark"))
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.def("AddAttachPoint", &SubstanceGroup::addAttachPoint,
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python::args("self", "aIdx", "lvIdx", "idStr"))
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.def("GetAttachPoints", getAttachPointsHelper, python::args("self"))
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.def("AddBracket", addBracketHelper, python::args("self", "pts"))
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.def("GetBrackets", getBracketsHelper, python::args("self"))
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.def("ClearBrackets", &SubstanceGroup::clearBrackets,
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python::args("self"))
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.def("ClearCStates", &SubstanceGroup::clearCStates,
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python::args("self"))
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.def("ClearAttachPoints", &SubstanceGroup::clearAttachPoints,
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python::args("self"))
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.def("SetProp",
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(void (RDProps::*)(const std::string_view, std::string, bool)
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const) &
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SubstanceGroup::setProp<std::string>,
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(python::arg("self"), python::arg("key"), python::arg("val"),
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python::arg("computed") = false),
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"sets the value of a particular property")
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.def("SetDoubleProp",
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(void (RDProps::*)(const std::string_view, double, bool) const) &
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SubstanceGroup::setProp<double>,
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(python::arg("self"), python::arg("key"), python::arg("val"),
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python::arg("computed") = false),
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"sets the value of a particular property")
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.def("SetIntProp",
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(void (RDProps::*)(const std::string_view, int, bool) const) &
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SubstanceGroup::setProp<int>,
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(python::arg("self"), python::arg("key"), python::arg("val"),
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python::arg("computed") = false),
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"sets the value of a particular property")
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.def("SetUnsignedProp",
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(void (RDProps::*)(const std::string_view, unsigned int, bool)
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const) &
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SubstanceGroup::setProp<unsigned int>,
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(python::arg("self"), python::arg("key"), python::arg("val"),
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python::arg("computed") = false),
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"sets the value of a particular property")
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.def("SetBoolProp",
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(void (RDProps::*)(const std::string_view, bool, bool) const) &
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SubstanceGroup::setProp<bool>,
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(python::arg("self"), python::arg("key"), python::arg("val"),
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python::arg("computed") = false),
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"sets the value of a particular property")
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.def("HasProp",
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(bool (RDProps::*)(const std::string_view) const) &
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SubstanceGroup::hasProp,
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python::args("self", "key"),
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"returns whether or not a particular property exists")
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.def(
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"GetProp", GetPyProp<SubstanceGroup>,
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(python::arg("self"), python::arg("key"),
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python::arg("autoConvert") = false),
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"Returns the value of the property.\n\n"
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" ARGUMENTS:\n"
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" - key: the name of the property to return (a string).\n\n"
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" - autoConvert: if True attempt to convert the property into a python object\n\n"
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" RETURNS: a string\n\n"
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" NOTE:\n"
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" - If the property has not been set, a KeyError exception "
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"will be raised.\n",
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boost::python::return_value_policy<return_pyobject_passthrough>())
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.def(
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"GetProp", GetPyPropOrDefault<SubstanceGroup>,
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(python::arg("self"), python::arg("key"),
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python::arg("autoConvert") = false,
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python::arg("default")),
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"Returns the value of the property.\n\n"
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" ARGUMENTS:\n"
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" - key: the name of the property to return (a string).\n\n"
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" - autoConvert: if True attempt to convert the property into a python object\n\n"
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" - default: value to return if the property is not present.\n\n"
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" RETURNS: the property value, or default if the property is not present.\n",
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boost::python::return_value_policy<return_pyobject_passthrough>())
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.def("GetIntProp",
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(int (RDProps::*)(const std::string_view) const) &
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SubstanceGroup::getProp<int>,
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python::args("self", "key"),
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"returns the value of a particular property")
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.def("GetIntProp", GetPropOrDefault<SubstanceGroup, int>,
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(python::arg("self"), python::arg("key"), python::arg("default")),
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"returns the value of a particular property, or default if not present",
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boost::python::return_value_policy<return_pyobject_passthrough>())
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.def("GetUnsignedProp",
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(unsigned int (RDProps::*)(const std::string_view) const) &
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SubstanceGroup::getProp<unsigned int>,
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python::args("self", "key"),
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"returns the value of a particular property")
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.def("GetUnsignedProp", GetPropOrDefault<SubstanceGroup, unsigned int>,
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(python::arg("self"), python::arg("key"), python::arg("default")),
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"returns the value of a particular property, or default if not present",
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boost::python::return_value_policy<return_pyobject_passthrough>())
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.def("GetDoubleProp",
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(double (RDProps::*)(const std::string_view) const) &
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SubstanceGroup::getProp<double>,
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python::args("self", "key"),
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"returns the value of a particular property")
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.def("GetDoubleProp", GetPropOrDefault<SubstanceGroup, double>,
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(python::arg("self"), python::arg("key"), python::arg("default")),
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"returns the value of a particular property, or default if not present",
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boost::python::return_value_policy<return_pyobject_passthrough>())
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.def("GetBoolProp",
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(bool (RDProps::*)(const std::string_view) const) &
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SubstanceGroup::getProp<bool>,
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python::args("self", "key"),
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"returns the value of a particular property")
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.def("GetBoolProp", GetPropOrDefault<SubstanceGroup, bool>,
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(python::arg("self"), python::arg("key"), python::arg("default")),
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"returns the value of a particular property, or default if not present",
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boost::python::return_value_policy<return_pyobject_passthrough>())
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.def("GetUnsignedVectProp",
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(std::vector<unsigned int> (RDProps::*)(const std::string_view)
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const) &
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SubstanceGroup::getProp<std::vector<unsigned int>>,
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python::args("self", "key"),
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"returns the value of a particular property")
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.def("GetStringVectProp",
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(std::vector<std::string> (RDProps::*)(const std::string_view)
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const) &
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SubstanceGroup::getProp<std::vector<std::string>>,
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python::args("self", "key"),
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"returns the value of a particular property")
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.def("GetPropNames", &SubstanceGroup::getPropList,
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(python::arg("self"), python::arg("includePrivate") = false,
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python::arg("includeComputed") = false),
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"Returns a list of the properties set on the "
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"SubstanceGroup.\n\n")
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.def("GetPropsAsDict", GetPropsAsDict<SubstanceGroup>,
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(python::arg("self"), python::arg("includePrivate") = true,
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python::arg("includeComputed") = true,
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python::arg("autoConvertStrings") = true),
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"Returns a dictionary of the properties set on the "
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"SubstanceGroup.\n"
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" n.b. some properties cannot be converted to python types.\n")
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.def("ClearProp",
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(void (RDProps::*)(const std::string_view) const) &
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SubstanceGroup::clearProp,
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python::args("self", "key"),
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"Removes a particular property (does nothing if not set).\n\n");
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python::def("GetMolSubstanceGroups", &getMolSubstanceGroups,
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"returns a copy of the molecule's SubstanceGroups (if any)",
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python::with_custodian_and_ward_postcall<0, 1>(),
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python::args("mol"));
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python::def("GetMolSubstanceGroupWithIdx", &getMolSubstanceGroupWithIdx,
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"returns a particular SubstanceGroup from the molecule",
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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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python::args("mol", "idx"));
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python::def("ClearMolSubstanceGroups", &clearMolSubstanceGroups,
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python::args("mol"),
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"removes all SubstanceGroups from a molecule (if any)");
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python::def("CreateMolSubstanceGroup", &createMolSubstanceGroup,
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(python::arg("mol"), python::arg("type")),
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"creates a new SubstanceGroup associated with a molecule, "
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"returns the new SubstanceGroup",
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python::return_value_policy<
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python::reference_existing_object,
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python::with_custodian_and_ward_postcall<0, 1>>());
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python::def(
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"CreateMolDataSubstanceGroup", &createMolDataSubstanceGroup,
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(python::arg("mol"), python::arg("fieldName"), python::arg("value")),
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"creates a new DATA SubstanceGroup associated with a molecule, "
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"returns the new SubstanceGroup",
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python::return_value_policy<
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python::reference_existing_object,
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python::with_custodian_and_ward_postcall<0, 1>>());
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python::def("AddMolSubstanceGroup", &addMolSubstanceGroup,
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(python::arg("mol"), python::arg("sgroup")),
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"adds a copy of a SubstanceGroup to a molecule, returns the "
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"new SubstanceGroup",
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python::return_value_policy<
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python::reference_existing_object,
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python::with_custodian_and_ward_postcall<0, 1>>());
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}
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};
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} // namespace RDKit
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void wrap_sgroup() { RDKit::sgroup_wrap::wrap(); }
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