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//
// Copyright (C) 2018 Susan H. Leung
//
// @@ All Rights Reserved @@
// This file is part of the RDKit.
// The contents are covered by the terms of the BSD license
// which is included in the file license.txt, found at the root
// of the RDKit source tree.
//
#include <RDGeneral/export.h>
#ifndef __RD_TAUTOMER_CATALOG_UTILS_H__
#define __RD_TAUTOMER_CATALOG_UTILS_H__
#include <GraphMol/RDKitBase.h>
#include "TautomerCatalogParams.h"
#include <GraphMol/Substruct/SubstructMatch.h>
#include <GraphMol/ChemReactions/Reaction.h>
#include <GraphMol/Bond.h>
#include <iostream>
namespace RDKit {
class ROMol;
namespace MolStandardize {
class TautomerCatalogParams;
// typedef enum {
// SINGLE,
// DOUBLE,
// TRIPLE,
// AROMATIC,
//} BondType;
// typedef std::vector<ROMol*, std::string, std::string> tautomerTransform;
struct RDKIT_MOLSTANDARDIZE_EXPORT TautomerTransform {
ROMol* Mol;
std::vector<Bond::BondType> BondTypes;
std::vector<int> Charges;
TautomerTransform(ROMol* mol, std::vector<Bond::BondType> bondtypes,
std::vector<int> charges)
: Mol(mol), BondTypes(bondtypes), Charges(charges) {}
};
RDKIT_MOLSTANDARDIZE_EXPORT std::vector<Bond::BondType> stringToBondType(
std::string bond_str);
RDKIT_MOLSTANDARDIZE_EXPORT std::vector<int> stringToCharge(
std::string charge_str);
RDKIT_MOLSTANDARDIZE_EXPORT std::vector<TautomerTransform> readTautomers(
std::string fileName);
RDKIT_MOLSTANDARDIZE_EXPORT std::vector<TautomerTransform> readTautomers(
std::istream& inStream, int nToRead = -1);
} // namespace MolStandardize
} // namespace RDKit
#endif
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