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* Added Wrapper Files * Addd interface file * Edited interface file * Rascal SWIG wrapper finished * Remove from Java wrapper * add java wrappers too * Update GraphMolCSharp.i * Update Code/JavaWrappers/RascalMCES.i Co-authored-by: Paolo Tosco <paolo.tosco.mail@gmail.com> * Update Code/JavaWrappers/RascalMCES.i Co-authored-by: Paolo Tosco <paolo.tosco.mail@gmail.com> --------- Co-authored-by: Greg Landrum <greg.landrum@gmail.com> Co-authored-by: Paolo Tosco <paolo.tosco.mail@gmail.com>
70 lines
2.4 KiB
OpenEdge ABL
70 lines
2.4 KiB
OpenEdge ABL
//
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// Copyright (C) 2020 Gareth Jones, Glysade LLC
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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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%include "std_vector.i"
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%{
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#include <GraphMol/RascalMCES/RascalClusterOptions.h>
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#include <GraphMol/RascalMCES/RascalOptions.h>
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#include <GraphMol/RascalMCES/RascalResult.h>
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#include <GraphMol/RascalMCES/RascalMCES.h>
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%}
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%include <GraphMol/RascalMCES/RascalClusterOptions.h>
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%include <GraphMol/RascalMCES/RascalOptions.h>
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%ignore RDKit::RascalMCES::RascalResult::getMcesMol;
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%include <GraphMol/RascalMCES/RascalResult.h>
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%ignore RDKit::RascalMCES::rascalCluster;
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%ignore RDKit::RascalMCES::rascalButinaCluster;
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%include <GraphMol/RascalMCES/RascalMCES.h>
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// The extra functions in extend_std_vector.i do not play well with RascalResult
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%ignore std::vector<RDKit::RascalMCES::RascalResult>::equals;
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%ignore std::vector<RDKit::RascalMCES::RascalResult>::vector(size_type);
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%template(RascalResult_Vect) std::vector<RDKit::RascalMCES::RascalResult>;
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%template(Unsigned_Vect_Vect) std::vector<std::vector<unsigned int>>;
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// The Rascal code uses std::shared_ptr rather than boost::shared_ptr
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%extend RDKit::RascalMCES::RascalResult {
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RDKit::ROMol *getMCESMol() {
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auto shared_ptr = ($self)->getMcesMol();
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return shared_ptr.get();
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}
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}
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%inline %{
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namespace RDKit {
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namespace RascalMCES {
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class RascalApp {
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};
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}
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}
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%}
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%extend RDKit::RascalMCES::RascalApp {
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static std::vector<std::vector<unsigned int> > RascalCluster(const std::vector<boost::shared_ptr<RDKit::ROMol> >& mols, const RDKit::RascalMCES::RascalClusterOptions& clusterOptions=RascalClusterOptions()) {
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std::vector<std::shared_ptr<RDKit::ROMol> > rascalMolecules;
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for (auto molIn: mols) {
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rascalMolecules.emplace_back(new RDKit::ROMol(*molIn));
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}
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return RDKit::RascalMCES::rascalCluster(rascalMolecules, clusterOptions);
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}
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static std::vector<std::vector<unsigned int> > RascalButinaCluster(const std::vector<boost::shared_ptr<RDKit::ROMol> >& mols, const RDKit::RascalMCES::RascalClusterOptions& clusterOptions=RascalClusterOptions()) {
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std::vector<std::shared_ptr<RDKit::ROMol> > rascalMolecules;
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for (auto molIn: mols) {
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rascalMolecules.emplace_back(new RDKit::ROMol(*molIn));
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}
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return RDKit::RascalMCES::rascalButinaCluster(rascalMolecules, clusterOptions);
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}
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}
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