/* * $Id$ * * 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 %} %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 %{ std::vector MolsFromChemDrawBlockHelper( const std::string &text, const RDKit::v2::ChemDrawParserParams ¶ms=RDKit::v2::ChemDrawParserParams()) { auto res = RDKit::v2::MolsFromChemDrawBlock(text, params); std::vector mols; for(auto &mol: res) { mols.emplace_back(mol.release()); } return mols; } std::vector MolsFromChemDrawFileHelper( const std::string &filename, const RDKit::v2::ChemDrawParserParams ¶ms=RDKit::v2::ChemDrawParserParams()) { auto res = RDKit::v2::MolsFromChemDrawFile(filename, params); std::vector mols; for(auto &mol: res) { mols.emplace_back(mol.release()); } return mols; } %} %rename("MolsFromChemDrawBlock") MolsFromChemDrawBlockHelper; %rename("MolsFromChemDrawFile") MolsFromChemDrawFileHelper; std::vector MolsFromChemDrawBlockHelper( const std::string &text, const RDKit::v2::ChemDrawParserParams ¶ms=RDKit::v2::ChemDrawParserParams()); std::vector MolsFromChemDrawFileHelper( const std::string &filename, const RDKit::v2::ChemDrawParserParams ¶ms=RDKit::v2::ChemDrawParserParams());