SmartsWrite.h
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//
// Copyright (C) 2004-2006 Rational Discovery LLC
//
// @@ 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.
//
#ifndef _RD_SMARTSWRITE_H
#define _RD_SMARTSWRITE_H
#include <string>
namespace RDKit {
class QueryAtom;
class QueryBond;
namespace SmartsWrite {
//! returns the SMARTS for a QueryAtom
std::string GetAtomSmarts(const QueryAtom *qatom);
//! returns the SMARTS for a QueryBond
std::string GetBondSmarts(const QueryBond *qbond);
}
class ROMol;
//! returns the SMARTS for a molecule
std::string MolToSmarts(ROMol &mol, bool doIsomericSmarts = false);
};
#endif
RDKit::QueryAtom
Class for storing atomic queries.
Definition: QueryAtom.h:26
RDKit::SmartsWrite::GetBondSmarts
std::string GetBondSmarts(const QueryBond *qbond)
returns the SMARTS for a QueryBond
RDKit::SmartsWrite::GetAtomSmarts
std::string GetAtomSmarts(const QueryAtom *qatom)
returns the SMARTS for a QueryAtom
RDKit::MolToSmarts
std::string MolToSmarts(ROMol &mol, bool doIsomericSmarts=false)
returns the SMARTS for a molecule
RDKit::ROMol
ROMol is a molecule class that is intended to have a fixed topology.
Definition: ROMol.h:102
RDKit
Includes a bunch of functionality for handling Atom and Bond queries.
Definition: Atom.h:28
RDKit::QueryBond
Class for storing Bond queries.
Definition: QueryBond.h:27