mirror of
https://github.com/rdkit/rdkit.git
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143 lines
3.9 KiB
OpenEdge ABL
143 lines
3.9 KiB
OpenEdge ABL
// $Id$
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//
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// Copyright (C) 2008 Greg Landrum
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// All Rights Reserved
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//
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%module RDKFuncs
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%include "std_string.i"
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%include "std_vector.i"
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%include "std_pair.i"
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%include "boost_shared_ptr.i"
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%{
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#include <vector>
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#include <GraphMol/ROMol.h>
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#include <GraphMol/Substruct/SubstructMatch.h>
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#include <GraphMol/ChemReactions/Reaction.h>
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#include <GraphMol/Atom.h>
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#include "RDKFuncs.h"
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%}
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SWIG_SHARED_PTR(ROMol, RDKit::ROMol)
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SWIG_SHARED_PTR(Atom, RDKit::Atom)
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SWIG_SHARED_PTR(Bond, RDKit::Bond)
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%template(ROMol_Vect) std::vector< boost::shared_ptr<RDKit::ROMol> >;
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%template(ROMol_Vect_Vect) std::vector< std::vector< boost::shared_ptr<RDKit::ROMol> > >;
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%template(Int_Vect) std::vector<int>;
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%template(Int_Vect_Vect) std::vector<std::vector<int> >;
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%template(Int_Pair) std::pair<int, int >;
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%template(Match_Vect) std::vector<std::pair<int,int> >;
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%template(Match_Vect_Vect) std::vector<std::vector<std::pair<int,int> > >;
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%ignore getAllAtomsWithBookmark;
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%ignore getAtomBookmarks;
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%ignore getAllBondsWithBookmark;
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%ignore getBondBookmarks;
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%ignore getAtomNeighbors;
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%ignore getAtomBonds;
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%ignore getAtomPMap;
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%ignore getBondPMap;
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%ignore getVertices;
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%ignore getEdges;
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%ignore getTopology;
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%ignore debugMol;
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%ignore beginAtoms;
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%ignore endAtoms;
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%ignore beginAromaticAtoms;
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%ignore endAromaticAtoms;
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%ignore beginHeteros;
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%ignore endHeteros;
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%ignore beginQueryAtoms;
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%ignore endQueryAtoms;
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%ignore beginBonds;
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%ignore endBonds;
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%ignore getPropList;
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%ignore getConformer;
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%ignore addConformer;
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%ignore beginConformers;
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%ignore endConformers;
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%ignore RDKit::ROMol::getAtomDegree(const Atom *) const;
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%ignore RDKit::ROMol::setAtomBookmark(Atom *,int);
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%ignore RDKit::ROMol::clearAtomBookmark(const int, const Atom *);
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%ignore RDKit::ROMol::setBondBookmark(Bond *,int);
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%ignore RDKit::ROMol::clearBondBookmark(int, const Bond *);
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%ignore RDKit::ROMol::hasProp(std::string const) const ;
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%ignore RDKit::ROMol::clearProp(std::string const) const ;
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%ignore RDKit::ROMol::getAtomWithIdx(unsigned int) const ;
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%ignore RDKit::ROMol::getBondWithIdx(unsigned int) const ;
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%ignore RDKit::ROMol::getBondBetweenAtoms(unsigned int,unsigned int) const ;
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%include <GraphMol/ROMol.h>
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%extend RDKit::ROMol {
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bool hasSubstructMatch(RDKit::ROMol &query,bool useChirality=false){
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RDKit::MatchVectType mv;
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return SubstructMatch(*($self),query,mv,true,useChirality,false);
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};
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std::vector<std::pair<int, int> >
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getSubstructMatch(RDKit::ROMol &query,bool useChirality=false){
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RDKit::MatchVectType mv;
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SubstructMatch(*($self),query,mv,true,useChirality,false);
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return mv;
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};
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std::vector< std::vector<std::pair<int, int> > >
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getSubstructMatches(RDKit::ROMol &query,bool uniquify=true,
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bool useChirality=false){
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std::vector<RDKit::MatchVectType> mv;
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SubstructMatch(*($self),query,mv,uniquify,true,useChirality,false);
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return mv;
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};
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}
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%ignore copy;
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%ignore setOwningMol;
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%ignore setIdx;
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%ignore setFormalCharge;
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%ignore setNoImplicit;
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%ignore setNumExplicitHs;
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%ignore setIsAromatic;
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%ignore setMass;
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%ignore setDativeFlag;
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%ignore clearDativeFlag;
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%ignore setChiralTag;
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%ignore setHybridizationType;
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%ignore hasQuery;
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%ignore setQuery;
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%ignore getQuery;
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%ignore expandQuery;
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%ignore getPropList;
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%ignore getPerturbationOrder;
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%ignore RDKit::Atom::Match(const Atom *) const;
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%ignore clearProp(std::string const) const;
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%ignore hasProp(std::string const) const;
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%include <GraphMol/Atom.h>
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%ignore setIsConjugated;
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%ignore setOwningMol;
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%ignore setBeginAtom;
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%ignore setEndAtom;
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%ignore setBondDir;
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%ignore setStereo;
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%ignore getStereoAtoms;
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%ignore RDKit::Bond::getValenceContrib(const Atom *) const;
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%ignore RDKit::Bond::Match(const Bond *) const;
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%include <GraphMol/Bond.h>
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%ignore initialize;
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%ignore isInitialized;
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%ignore addRing;
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%ignore reset;
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%ignore preallocate;
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%include <GraphMol/RingInfo.h>
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%ignore RDKit::ChemicalReactionException::ChemicalReactionException(std::string const);
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%include <GraphMol/ChemReactions/Reaction.h>
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%include "RDKFuncs.h"
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