mirror of
https://github.com/rdkit/rdkit.git
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cf269aa813
* Fist pass at CDX support * Enable CDX support for reading (also) in the CDXMLParser API * Add cdxml test files * Update swig wrappers for CDXMLFormat and Parameters * Add constructor to ChemDrawParserParams * Add Java SWIG support for ChemDraw * Add chemdraw define to rdconfig * Add missing chemdraw deps * Remove direct expat link * Fix Java linkages for ChemDraw * Remove bad merge code * Remove bad merge code * Fix csharp builds * Add sniffer for the ChemDraw DataStream * Include filesystem * Fix test on windows * Add more CDX tests * Ensure streams are open in binary mode to support CDX on windows * Fix text to show that a Block is the text input, not a file * Fix CSharp test * Disable CDX tests when not building chemdraw * Turn back on chemdraw * Response to review * Turn off chemdraw support for the limited external test --------- Co-authored-by: Brian Kelley <bkelley@glysade.com>
83 lines
3.1 KiB
OpenEdge ABL
83 lines
3.1 KiB
OpenEdge ABL
/*
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* $Id$
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*
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* Copyright (c) 2025, Glysade Inc.
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* All rights reserved.
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*
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* Redistribution and use in source and binary forms, with or without
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* modification, are permitted provided that the following conditions are
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* met:
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*
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* * Redistributions of source code must retain the above copyright
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* notice, this list of conditions and the following disclaimer.
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* * Redistributions in binary form must reproduce the above
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* copyright notice, this list of conditions and the following
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* disclaimer in the documentation and/or other materials provided
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* with the distribution.
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* * Neither the name of Novartis Institutes for BioMedical Research Inc.
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* nor the names of its contributors may be used to endorse or promote
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* products derived from this software without specific prior written permission.
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*
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* THIS SOFTWARE IS PROVIDED BY THE COPYRIGHT HOLDERS AND CONTRIBUTORS
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* "AS IS" AND ANY EXPRESS OR IMPLIED WARRANTIES, INCLUDING, BUT NOT
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* LIMITED TO, THE IMPLIED WARRANTIES OF MERCHANTABILITY AND FITNESS FOR
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* A PARTICULAR PURPOSE ARE DISCLAIMED. IN NO EVENT SHALL THE COPYRIGHT
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* OWNER OR CONTRIBUTORS BE LIABLE FOR ANY DIRECT, INDIRECT, INCIDENTAL,
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* SPECIAL, EXEMPLARY, OR CONSEQUENTIAL DAMAGES (INCLUDING, BUT NOT
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* LIMITED TO, PROCUREMENT OF SUBSTITUTE GOODS OR SERVICES; LOSS OF USE,
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* DATA, OR PROFITS; OR BUSINESS INTERRUPTION) HOWEVER CAUSED AND ON ANY
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* THEORY OF LIABILITY, WHETHER IN CONTRACT, STRICT LIABILITY, OR TORT
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* (INCLUDING NEGLIGENCE OR OTHERWISE) ARISING IN ANY WAY OUT OF THE USE
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* OF THIS SOFTWARE, EVEN IF ADVISED OF THE POSSIBILITY OF SUCH DAMAGE.
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*/
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%{
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#include <ChemDraw/chemdraw.h>
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%}
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%ignore RDKit::v2::MolsFromChemDrawDataStream;
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%ignore RDKit::v2::MolsFromChemDrawFile;
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%ignore RDKit::v2::MolsFromChemDrawBlock;
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%rename("ChemDraw") RDKit::v2;
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%rename(CDXFormat) RDKit::v2::CDXFormat;
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%rename(ChemDrawParserParams) RDKit::v2::ChemDrawParserParams;
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%include <ChemDraw/chemdraw.h>
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%{
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std::vector<RDKit::RWMOL_SPTR> MolsFromChemDrawBlockHelper(
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const std::string &text,
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const RDKit::v2::ChemDrawParserParams ¶ms=RDKit::v2::ChemDrawParserParams()) {
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auto res = RDKit::v2::MolsFromChemDrawBlock(text, params);
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std::vector<RDKit::RWMOL_SPTR> mols;
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for(auto &mol: res) {
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mols.emplace_back(mol.release());
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}
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return mols;
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}
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std::vector<RDKit::RWMOL_SPTR> MolsFromChemDrawFileHelper(
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const std::string &filename,
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const RDKit::v2::ChemDrawParserParams ¶ms=RDKit::v2::ChemDrawParserParams()) {
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auto res = RDKit::v2::MolsFromChemDrawFile(filename, params);
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std::vector<RDKit::RWMOL_SPTR> mols;
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for(auto &mol: res) {
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mols.emplace_back(mol.release());
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}
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return mols;
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}
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%}
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%rename("MolsFromChemDrawBlock") MolsFromChemDrawBlockHelper;
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%rename("MolsFromChemDrawFile") MolsFromChemDrawFileHelper;
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std::vector<RDKit::RWMOL_SPTR> MolsFromChemDrawBlockHelper(
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const std::string &text,
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const RDKit::v2::ChemDrawParserParams ¶ms=RDKit::v2::ChemDrawParserParams());
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std::vector<RDKit::RWMOL_SPTR> MolsFromChemDrawFileHelper(
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const std::string &filename,
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const RDKit::v2::ChemDrawParserParams ¶ms=RDKit::v2::ChemDrawParserParams());
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