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9a864f4238
* Changes to use SubstanceGroups in Java * Forgot to add SWIG file * Java test for SubstanceGroup wrappers * Added RDKit boilerplate
92 lines
2.9 KiB
OpenEdge ABL
92 lines
2.9 KiB
OpenEdge ABL
//
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// Created by Gareth Jones on 9/2/2020.
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//
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// Copyright 2020 Schrodinger, Inc
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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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#include <GraphMol/SubstanceGroup.h>
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const RDKit::SubstanceGroup *getSubstanceGroupWithIdx(RDKit::ROMol &mol, unsigned int idx) {
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auto &groups = RDKit::getSubstanceGroups(mol);
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return &(groups[idx]);
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}
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unsigned int getSubstanceGroupCount(RDKit::ROMol &mol) {
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return RDKit::getSubstanceGroups(mol).size();
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}
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%}
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// Base class RDProps is wrapped with shared_ptr, so SubstanceGroup must be too.
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%shared_ptr(RDKit::SubstanceGroup)
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%ignore getSubstanceGroups;
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RDKit::SubstanceGroup *getSubstanceGroupWithIdx(RDKit::ROMol &mol, unsigned int idx);
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unsigned int getSubstanceGroupCount(RDKit::ROMol &mol);
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%ignore RDKit::SubstanceGroup::getAtoms;
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%rename(getAtoms) RDKit::SubstanceGroup::getSgAtoms;
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%ignore RDKit::SubstanceGroup::getBonds;
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%rename(getBonds) RDKit::SubstanceGroup::getSgBonds;
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%ignore RDKit::SubstanceGroup::getBrackets;
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%ignore RDKit::SubstanceGroup::getCStates;
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%ignore RDKit::SubstanceGroup::getAttachPoints;
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%include <GraphMol/SubstanceGroup.h>
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%extend RDKit::SubstanceGroup {
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// Wrap getAtoms, getParentAtoms and getBonds to return vector<int> by value (not reference).
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// int instead of unsigned int as vector<unsigned int> is not wrapped in C#
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// Not using references to avoid a free() error from Java
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const std::vector<int> getSgAtoms() {
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auto atoms = $self->getAtoms();
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std::vector<int> atomIdxs(atoms.begin(), atoms.end());
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return atomIdxs;
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}
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const std::vector<int> getSgBonds() {
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auto bonds = $self->getBonds();
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std::vector<int> bondIdxs(bonds.begin(), bonds.end());
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return bondIdxs;
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}
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const std::vector<int> getSgParentAtoms() {
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auto atoms = $self->getParentAtoms();
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std::vector<int> atomIdxs(atoms.begin(), atoms.end());
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return atomIdxs;
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}
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// SWIG does not do well wrapping vectors of objects, so provide accessors
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const RDKit::SubstanceGroup::Bracket *getBracket(unsigned int idx) {
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auto &brackets = $self->getBrackets();
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return &(brackets[idx]);
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}
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const RDKit::SubstanceGroup::CState *getCState(unsigned int idx) {
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auto &cstates = $self->getCStates();
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return &(cstates[idx]);
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}
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const RDKit::SubstanceGroup::AttachPoint *getAttachPoint(unsigned int idx) {
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auto &attachPoints = $self->getAttachPoints();
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return &(attachPoints[idx]);
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}
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const getBracketCount() {
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return $self->getBrackets().size();
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}
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const getCStateCount() {
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return $self->getCStates().size();
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}
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const getAttachPointCount() {
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return $self->getAttachPoints().size();
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}
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}
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%template(getStringProp) RDKit::SubstanceGroup::getProp<std::string>;
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%template(getUIntProp) RDKit::SubstanceGroup::getProp<unsigned int>;
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%template(getStringVectProp) RDKit::SubstanceGroup::getProp<RDKit::STR_VECT>;
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