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//
// Copyright (c) 2024, 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.
//
#ifndef CHEMDRAW_REACTION_H
#define CHEMDRAW_REACTION_H
#include <GraphMol/RDKitBase.h>
#include "ChemDrawStartInclude.h"
#include "chemdraw/CDXStdObjects.h"
#include "ChemDrawEndInclude.h"
#include <map>
#include <vector>
namespace RDKit {
namespace ChemDraw {
struct ReactionStepInfo {
// Holds the current reaction step information so that we can convert
// chemdraw molecules into rdkit reactions
unsigned int scheme_id;
unsigned int step_id;
std::vector<int> ReactionStepProducts;
std::vector<int> ReactionStepReactants;
std::vector<int> ReactionStepObjectsAboveArrow;
std::vector<int> ReactionStepObjectsBelowArrow;
std::vector<std::pair<int, int>> ReactionStepAtomMap;
void set_reaction_data(
std::string type, std::string prop, const std::vector<int> &frag_ids,
const std::map<unsigned int, size_t> &fragments,
std::map<unsigned int, std::vector<int>> &grouped_fragments,
const std::vector<std::unique_ptr<RWMol>> &mols) const;
void set_reaction_step(
size_t scheme_id, std::map<unsigned int, Atom *> &atoms,
const std::map<unsigned int, size_t> &fragments,
std::map<unsigned int, std::vector<int>> &grouped_fragments,
const std::vector<std::unique_ptr<RWMol>> &mols) const;
};
class ReactionInfo {
// Holds the information form the CDX data so that we can convert
// the molecules in the file to RDKit Reactions
std::vector<ReactionStepInfo> steps;
unsigned int scheme_id;
public:
ReactionInfo(CDXReactionScheme &scheme);
void set_reaction_steps(
std::map<unsigned int, std::vector<int>> &grouped_fragments,
const std::vector<std::unique_ptr<RWMol>> &mols) const;
};
}
} // namespace RDKit
#endif
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