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/*
* $Id$
*
* Copyright (c) 2025, Glysade Inc.
* All rights reserved.
*
* Redistribution and use in source and binary forms, with or without
* modification, are permitted provided that the following conditions are
* met:
*
* * Redistributions of source code must retain the above copyright
* notice, this list of conditions and the following disclaimer.
* * Redistributions in binary form must reproduce the above
* copyright notice, this list of conditions and the following
* disclaimer in the documentation and/or other materials provided
* with the distribution.
* * Neither the name of Novartis Institutes for BioMedical Research Inc.
* nor the names of its contributors may be used to endorse or promote
* products derived from this software without specific prior written permission.
*
* THIS SOFTWARE IS PROVIDED BY THE COPYRIGHT HOLDERS AND CONTRIBUTORS
* "AS IS" AND ANY EXPRESS OR IMPLIED WARRANTIES, INCLUDING, BUT NOT
* LIMITED TO, THE IMPLIED WARRANTIES OF MERCHANTABILITY AND FITNESS FOR
* A PARTICULAR PURPOSE ARE DISCLAIMED. IN NO EVENT SHALL THE COPYRIGHT
* OWNER OR CONTRIBUTORS BE LIABLE FOR ANY DIRECT, INDIRECT, INCIDENTAL,
* SPECIAL, EXEMPLARY, OR CONSEQUENTIAL DAMAGES (INCLUDING, BUT NOT
* LIMITED TO, PROCUREMENT OF SUBSTITUTE GOODS OR SERVICES; LOSS OF USE,
* DATA, OR PROFITS; OR BUSINESS INTERRUPTION) HOWEVER CAUSED AND ON ANY
* THEORY OF LIABILITY, WHETHER IN CONTRACT, STRICT LIABILITY, OR TORT
* (INCLUDING NEGLIGENCE OR OTHERWISE) ARISING IN ANY WAY OUT OF THE USE
* OF THIS SOFTWARE, EVEN IF ADVISED OF THE POSSIBILITY OF SUCH DAMAGE.
*/
%{
#include <ChemDraw/chemdraw.h>
%}
%ignore RDKit::v2::MolsFromChemDrawDataStream;
%ignore RDKit::v2::MolsFromChemDrawFile;
%ignore RDKit::v2::MolsFromChemDrawBlock;
%rename("ChemDraw") RDKit::v2;
%rename(CDXFormat) RDKit::v2::CDXFormat;
%rename(ChemDrawParserParams) RDKit::v2::ChemDrawParserParams;
%include <ChemDraw/chemdraw.h>
%{
std::vector<RDKit::RWMOL_SPTR> MolsFromChemDrawBlockHelper(
const std::string &text,
const RDKit::v2::ChemDrawParserParams ¶ms=RDKit::v2::ChemDrawParserParams()) {
auto res = RDKit::v2::MolsFromChemDrawBlock(text, params);
std::vector<RDKit::RWMOL_SPTR> mols;
for(auto &mol: res) {
mols.emplace_back(mol.release());
}
return mols;
}
std::vector<RDKit::RWMOL_SPTR> MolsFromChemDrawFileHelper(
const std::string &filename,
const RDKit::v2::ChemDrawParserParams ¶ms=RDKit::v2::ChemDrawParserParams()) {
auto res = RDKit::v2::MolsFromChemDrawFile(filename, params);
std::vector<RDKit::RWMOL_SPTR> mols;
for(auto &mol: res) {
mols.emplace_back(mol.release());
}
return mols;
}
%}
%rename("MolsFromChemDrawBlock") MolsFromChemDrawBlockHelper;
%rename("MolsFromChemDrawFile") MolsFromChemDrawFileHelper;
std::vector<RDKit::RWMOL_SPTR> MolsFromChemDrawBlockHelper(
const std::string &text,
const RDKit::v2::ChemDrawParserParams ¶ms=RDKit::v2::ChemDrawParserParams());
std::vector<RDKit::RWMOL_SPTR> MolsFromChemDrawFileHelper(
const std::string &filename,
const RDKit::v2::ChemDrawParserParams ¶ms=RDKit::v2::ChemDrawParserParams());
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