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SmartsWrite.h
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//
// Copyright (C) 2004-2024 Greg Landrum and other RDKit contributors
//
// @@ 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_SMARTSWRITE_H_012020
#define RD_SMARTSWRITE_H_012020
#include <string>
#include <vector>
#include "SmilesWrite.h"
namespace RDKit {
class Atom;
class Bond;
class ROMol;
namespace SmartsWrite {
//! returns the SMARTS for an Atom
RDKIT_SMILESPARSE_EXPORT std::string GetAtomSmarts(
const Atom *qatom, const SmilesWriteParams &params);
//! returns the SMARTS for an Atom
inline std::string GetAtomSmarts(const Atom *qatom) {
SmilesWriteParams params;
return GetAtomSmarts(qatom, params);
};
//! returns the SMARTS for a Bond
RDKIT_SMILESPARSE_EXPORT std::string GetBondSmarts(
const Bond *qbond, const SmilesWriteParams &params, int atomToLeftIdx = -1);
//! returns the SMARTS for a Bond
inline std::string GetBondSmarts(const Bond *qbond, int atomToLeftIdx = -1) {
SmilesWriteParams params;
params.doIsomericSmiles = false;
return GetBondSmarts(qbond, params, atomToLeftIdx);
};
} // namespace SmartsWrite
RDKIT_SMILESPARSE_EXPORT std::string MolToSmarts(
const ROMol &mol, const SmilesWriteParams &params);
//! returns the SMARTS for a molecule
inline std::string MolToSmarts(const ROMol &mol, bool doIsomericSmarts = true,
int rootedAtAtom = -1) {
SmilesWriteParams params;
params.doIsomericSmiles = doIsomericSmarts;
params.rootedAtAtom = rootedAtAtom;
return MolToSmarts(mol, params);
};
RDKIT_SMILESPARSE_EXPORT std::string MolFragmentToSmarts(
const ROMol &mol, const SmilesWriteParams &params,
const std::vector<int> &atomsToUse,
const std::vector<int> *bondsToUse = nullptr);
//! returns the CXSMARTS for a molecule
RDKIT_SMILESPARSE_EXPORT std::string MolToCXSmarts(
const ROMol &mol, const SmilesWriteParams &params);
RDKIT_SMILESPARSE_EXPORT std::string MolFragmentToCXSmarts(
const ROMol &mol, const SmilesWriteParams &params,
const std::vector<int> &atomsToUse,
const std::vector<int> *bondsToUse = nullptr);
inline std::string MolFragmentToSmarts(
const ROMol &mol, const std::vector<int> &atomsToUse,
const std::vector<int> *bondsToUse = nullptr,
bool doIsomericSmarts = true) {
SmilesWriteParams params;
params.doIsomericSmiles = doIsomericSmarts;
return MolFragmentToSmarts(mol, params, atomsToUse, bondsToUse);
}
//! returns the CXSMARTS for a molecule
inline std::string MolToCXSmarts(const ROMol &mol,
bool doIsomericSmarts = true) {
SmilesWriteParams params;
params.doIsomericSmiles = doIsomericSmarts;
return MolToCXSmarts(mol, params);
}
inline std::string MolFragmentToCXSmarts(
const ROMol &mol, const std::vector<int> &atomsToUse,
const std::vector<int> *bondsToUse = nullptr,
bool doIsomericSmarts = true) {
SmilesWriteParams params;
params.doIsomericSmiles = doIsomericSmarts;
return MolFragmentToCXSmarts(mol, params, atomsToUse, bondsToUse);
}
}; // namespace RDKit
#endif
SmilesWrite.h
RDKit::Atom
The class for representing atoms.
Definition Atom.h:75
RDKit::Bond
class for representing a bond
Definition Bond.h:47
RDKit::ROMol
Definition ROMol.h:199
export.h
RDKIT_SMILESPARSE_EXPORT
#define RDKIT_SMILESPARSE_EXPORT
Definition export.h:537
RDKit::SmartsWrite
Definition SmartsWrite.h:23
RDKit::SmartsWrite::GetAtomSmarts
RDKIT_SMILESPARSE_EXPORT std::string GetAtomSmarts(const Atom *qatom, const SmilesWriteParams &params)
returns the SMARTS for an Atom
RDKit::SmartsWrite::GetBondSmarts
RDKIT_SMILESPARSE_EXPORT std::string GetBondSmarts(const Bond *qbond, const SmilesWriteParams &params, int atomToLeftIdx=-1)
returns the SMARTS for a Bond
RDKit
Std stuff.
Definition Abbreviations.h:19
RDKit::MolFragmentToCXSmarts
RDKIT_SMILESPARSE_EXPORT std::string MolFragmentToCXSmarts(const ROMol &mol, const SmilesWriteParams &params, const std::vector< int > &atomsToUse, const std::vector< int > *bondsToUse=nullptr)
RDKit::MolToCXSmarts
RDKIT_SMILESPARSE_EXPORT std::string MolToCXSmarts(const ROMol &mol, const SmilesWriteParams &params)
returns the CXSMARTS for a molecule
RDKit::MolToSmarts
RDKIT_SMILESPARSE_EXPORT std::string MolToSmarts(const ROMol &mol, const SmilesWriteParams &params)
RDKit::MolFragmentToSmarts
RDKIT_SMILESPARSE_EXPORT std::string MolFragmentToSmarts(const ROMol &mol, const SmilesWriteParams &params, const std::vector< int > &atomsToUse, const std::vector< int > *bondsToUse=nullptr)
RDKit::SmilesWriteParams
Definition SmilesWrite.h:30
RDKit::SmilesWriteParams::doIsomericSmiles
bool doIsomericSmiles
Definition SmilesWrite.h:31
RDKit::SmilesWriteParams::rootedAtAtom
int rootedAtAtom
Definition SmilesWrite.h:44