TransformCatalogParams.h
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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_TRANSFORM_CATALOG_PARAMS_H__
#define __RD_TRANSFORM_CATALOG_PARAMS_H__
#include <Catalogs/CatalogParams.h>
#include "TransformCatalogUtils.h"
#include <GraphMol/RDKitBase.h>
#include <GraphMol/ChemReactions/Reaction.h>
#include <string>
#include <vector>
#include <iostream>
namespace RDKit {
class ROMol;
namespace MolStandardize {
class RDKIT_MOLSTANDARDIZE_EXPORT TransformCatalogParams
: public RDCatalog::CatalogParams {
public:
TransformCatalogParams() {
d_typeStr = "Transform Catalog Parameters";
d_transformations.clear();
}
TransformCatalogParams(const std::string &transformFile);
TransformCatalogParams(std::istream &transformStream);
// copy constructor
TransformCatalogParams(const TransformCatalogParams &other);
~TransformCatalogParams() override;
unsigned int getNumTransformations() const {
return static_cast<unsigned int>(d_transformations.size());
}
const std::vector<std::shared_ptr<ChemicalReaction>> &getTransformations()
const;
const ChemicalReaction *getTransformation(unsigned int fid) const;
void toStream(std::ostream &) const override;
std::string Serialize() const override;
void initFromStream(std::istream &ss) override;
void initFromString(const std::string &text) override;
private:
std::vector<std::shared_ptr<ChemicalReaction>> d_transformations;
}; // class TransformCatalogParams
} // namespace MolStandardize
} // namespace RDKit
#endif
RDKitBase.h
pulls in the core RDKit functionality
CatalogParams.h
Reaction.h
RDCatalog::CatalogParams
abstract base class for the container used to create a catalog
Definition: CatalogParams.h:18
RDKit::ChemicalReaction
This is a class for storing and applying general chemical reactions.
Definition: Reaction.h:119
RDKit::MolStandardize::TransformCatalogParams
Definition: TransformCatalogParams.h:26
RDKit
Std stuff.
Definition: Atom.h:30
RDKit::MolStandardize::TransformCatalogParams::TransformCatalogParams
TransformCatalogParams()
Definition: TransformCatalogParams.h:29
RDLog::toStream
RDKIT_RDGENERAL_EXPORT std::ostream & toStream(std::ostream &)
RDKit::MolStandardize::TransformCatalogParams::getNumTransformations
unsigned int getNumTransformations() const
Definition: TransformCatalogParams.h:41
RDKIT_MOLSTANDARDIZE_EXPORT
#define RDKIT_MOLSTANDARDIZE_EXPORT
Definition: export.h:437
TransformCatalogUtils.h
export.h