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//
// Created by Gareth Jones on 9/2/2020.
//
// Copyright 2020 Schrodinger, Inc
// @@ 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 <GraphMol/SubstanceGroup.h>
const RDKit::SubstanceGroup *getSubstanceGroupWithIdx(RDKit::ROMol &mol, unsigned int idx) {
auto &groups = RDKit::getSubstanceGroups(mol);
return &(groups[idx]);
}
unsigned int getSubstanceGroupCount(RDKit::ROMol &mol) {
return RDKit::getSubstanceGroups(mol).size();
}
%}
// Base class RDProps is wrapped with shared_ptr, so SubstanceGroup must be too.
%shared_ptr(RDKit::SubstanceGroup)
%ignore getSubstanceGroups;
RDKit::SubstanceGroup *getSubstanceGroupWithIdx(RDKit::ROMol &mol, unsigned int idx);
unsigned int getSubstanceGroupCount(RDKit::ROMol &mol);
%ignore RDKit::SubstanceGroup::getAtoms;
%rename(getAtoms) RDKit::SubstanceGroup::getSgAtoms;
%ignore RDKit::SubstanceGroup::getBonds;
%rename(getBonds) RDKit::SubstanceGroup::getSgBonds;
%ignore RDKit::SubstanceGroup::getBrackets;
%ignore RDKit::SubstanceGroup::getCStates;
%ignore RDKit::SubstanceGroup::getAttachPoints;
%include <GraphMol/SubstanceGroup.h>
%extend RDKit::SubstanceGroup {
// Wrap getAtoms, getParentAtoms and getBonds to return vector<int> by value (not reference).
// int instead of unsigned int as vector<unsigned int> is not wrapped in C#
// Not using references to avoid a free() error from Java
const std::vector<int> getSgAtoms() {
auto atoms = $self->getAtoms();
std::vector<int> atomIdxs(atoms.begin(), atoms.end());
return atomIdxs;
}
const std::vector<int> getSgBonds() {
auto bonds = $self->getBonds();
std::vector<int> bondIdxs(bonds.begin(), bonds.end());
return bondIdxs;
}
const std::vector<int> getSgParentAtoms() {
auto atoms = $self->getParentAtoms();
std::vector<int> atomIdxs(atoms.begin(), atoms.end());
return atomIdxs;
}
// SWIG does not do well wrapping vectors of objects, so provide accessors
const RDKit::SubstanceGroup::Bracket *getBracket(unsigned int idx) {
auto &brackets = $self->getBrackets();
return &(brackets[idx]);
}
const RDKit::SubstanceGroup::CState *getCState(unsigned int idx) {
auto &cstates = $self->getCStates();
return &(cstates[idx]);
}
const RDKit::SubstanceGroup::AttachPoint *getAttachPoint(unsigned int idx) {
auto &attachPoints = $self->getAttachPoints();
return &(attachPoints[idx]);
}
size_t getBracketCount() {
return $self->getBrackets().size();
}
size_t getCStateCount() {
return $self->getCStates().size();
}
size_t getAttachPointCount() {
return $self->getAttachPoints().size();
}
}
%template(getStringProp) RDKit::SubstanceGroup::getProp<std::string>;
%template(getUIntProp) RDKit::SubstanceGroup::getProp<unsigned int>;
%template(getStringVectProp) RDKit::SubstanceGroup::getProp<RDKit::STR_VECT>;
%template(getUIntVectProp) RDKit::SubstanceGroup::getProp<RDKit::UINT_VECT>;
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