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78 lines
2.9 KiB
C++
78 lines
2.9 KiB
C++
//
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// Copyright (c) 2024, 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
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// 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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#ifndef RDKIT_CHEMDRAW_H
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#define RDKIT_CHEMDRAW_H
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#include <RDGeneral/export.h>
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#include <GraphMol/RDKitBase.h>
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#include <GraphMol/ChemReactions/Reaction.h>
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#include <string>
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namespace RDKit {
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namespace v2 {
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enum class CDXFormat {
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CDX = 1,
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CDXML = 2,
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AUTO = 3
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};
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struct RDKIT_RDCHEMDRAWLIB_EXPORT ChemDrawParserParams {
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bool sanitize;
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bool removeHs;
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CDXFormat format;
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ChemDrawParserParams()
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: sanitize(true), removeHs(true), format(CDXFormat::AUTO) {}
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ChemDrawParserParams(bool sanitize, bool removeHs, CDXFormat format)
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: sanitize(sanitize), removeHs(removeHs), format(format) {}
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};
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std::vector<std::unique_ptr<RWMol>> RDKIT_RDCHEMDRAWLIB_EXPORT
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MolsFromChemDrawDataStream(
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std::istream &inStream,
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const ChemDrawParserParams ¶ms = ChemDrawParserParams());
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std::vector<std::unique_ptr<RWMol>> RDKIT_RDCHEMDRAWLIB_EXPORT
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MolsFromChemDrawFile(
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const std::string &filename,
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const ChemDrawParserParams ¶ms = ChemDrawParserParams());
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std::vector<std::unique_ptr<RWMol>> RDKIT_RDCHEMDRAWLIB_EXPORT
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MolsFromChemDrawBlock(
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const std::string &block,
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const ChemDrawParserParams ¶ms = ChemDrawParserParams());
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std::string RDKIT_RDCHEMDRAWLIB_EXPORT
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MolToChemDrawBlock(const ROMol &mol, CDXFormat format = CDXFormat::CDXML);
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} // namespace v2
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} // namespace RDKit
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#endif
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