FragmentCatalogParams.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_FRAGMENT_CATALOG_PARAMS_H__
#define __RD_FRAGMENT_CATALOG_PARAMS_H__
#include <Catalogs/CatalogParams.h>
#include "FragmentCatalogUtils.h"
#include <GraphMol/RDKitBase.h>
#include <string>
#include <vector>
#include <iostream>
namespace RDKit {
class ROMol;
namespace MolStandardize {
class RDKIT_MOLSTANDARDIZE_EXPORT FragmentCatalogParams
: public RDCatalog::CatalogParams {
public:
FragmentCatalogParams() {
d_typeStr = "Fragment Catalog Parameters";
d_funcGroups.clear();
}
FragmentCatalogParams(const std::string &fgroupFile);
FragmentCatalogParams(std::istream &fgroupStream);
// copy constructor
FragmentCatalogParams(const FragmentCatalogParams &other);
~FragmentCatalogParams() override;
unsigned int getNumFuncGroups() const {
return static_cast<unsigned int>(d_funcGroups.size());
}
const std::vector<std::shared_ptr<ROMol>> &getFuncGroups() const;
const ROMol *getFuncGroup(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<ROMol>> d_funcGroups;
}; // class FragmentCatalogParams
} // namespace MolStandardize
} // namespace RDKit
#endif
FragmentCatalogUtils.h
RDKit::ROMol
Definition: ROMol.h:171
RDKitBase.h
pulls in the core RDKit functionality
CatalogParams.h
RDCatalog::CatalogParams
abstract base class for the container used to create a catalog
Definition: CatalogParams.h:18
RDKit::MolStandardize::FragmentCatalogParams::getNumFuncGroups
unsigned int getNumFuncGroups() const
Definition: FragmentCatalogParams.h:40
RDKit::MolStandardize::FragmentCatalogParams
Definition: FragmentCatalogParams.h:25
RDKit
Std stuff.
Definition: Atom.h:30
RDKit::MolStandardize::FragmentCatalogParams::FragmentCatalogParams
FragmentCatalogParams()
Definition: FragmentCatalogParams.h:28
RDLog::toStream
RDKIT_RDGENERAL_EXPORT std::ostream & toStream(std::ostream &)
RDKIT_MOLSTANDARDIZE_EXPORT
#define RDKIT_MOLSTANDARDIZE_EXPORT
Definition: export.h:437
export.h