mirror of
https://github.com/rdkit/rdkit.git
synced 2026-06-04 21:54:27 +08:00
f66ad7e7c1
* - moved SMILES and RGroupDecomp JSON parsers to their own translation units - added missing DLL export decorators that had been previously forgotten - changed the signatures of MolToCXSmiles and updateCXSmilesFieldsFromJSON to replace enum parameters with the underlying types - updated ReleaseNotes.md * make sure cxSmilesFields is only updated if the JSON string contains keys belonging to the CXSmilesFields enum * added missing copyright notices --------- Co-authored-by: ptosco <paolo.tosco@novartis.com>
56 lines
1.6 KiB
OpenEdge ABL
56 lines
1.6 KiB
OpenEdge ABL
/*
|
|
*
|
|
* Copyright (c) 2019, Greg Landrum
|
|
* 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/RGroupDecomposition/RGroupDecompParams.h>
|
|
#include <GraphMol/RGroupDecomposition/RGroupDecompJSONParsers.h>
|
|
#include <GraphMol/RGroupDecomposition/RGroupDecomp.h>
|
|
typedef std::vector<std::string> STR_VECT;
|
|
%}
|
|
|
|
%include "enums.swg"
|
|
%include "std_string.i"
|
|
|
|
|
|
%template(SparseIntVect64) RDKit::SparseIntVect<boost::int64_t>;
|
|
|
|
|
|
%template(ROMol_Vect) std::vector<boost::shared_ptr<RDKit::ROMol>>;
|
|
%template(StringMolMap_Vect) std::vector<std::map<std::string, boost::shared_ptr<RDKit::ROMol>>>;
|
|
%template(StringROMol_VectMap) std::map<std::string,std::vector<boost::shared_ptr<RDKit::ROMol>>>;
|
|
|
|
|
|
%extend std::map<std::string, boost::shared_ptr<RDKit::ROMol>> {
|
|
std::vector<std::string> keys() {
|
|
std::vector<std::string> _keys;
|
|
for(auto it : *self) {
|
|
std::cerr << "* '" << it.first << "'" << std::endl;
|
|
_keys.push_back(it.first);
|
|
}
|
|
return _keys;
|
|
}
|
|
}
|
|
|
|
%extend std::map<std::string,std::vector<boost::shared_ptr<RDKit::ROMol>>> {
|
|
std::vector<std::string> keys() {
|
|
std::vector<std::string> _keys;
|
|
for(auto it : *self) {
|
|
_keys.push_back(it.first);
|
|
}
|
|
return _keys;
|
|
}
|
|
}
|
|
|
|
%include <RDGeneral/BetterEnums.h>
|
|
%include <GraphMol/RGroupDecomposition/RGroupDecompParams.h>
|
|
%include <GraphMol/RGroupDecomposition/RGroupDecompJSONParsers.h>
|
|
%include <GraphMol/RGroupDecomposition/RGroupDecomp.h>
|