10 #ifndef _RD_SMARTSWRITE_H 11 #define _RD_SMARTSWRITE_H 18 namespace SmartsWrite {
Class for storing atomic queries.
std::string GetAtomSmarts(const QueryAtom *qatom)
returns the SMARTS for a QueryAtom
std::string MolToSmarts(ROMol &mol, bool doIsomericSmarts=false)
returns the SMARTS for a molecule
ROMol is a molecule class that is intended to have a fixed topology.
std::string GetBondSmarts(const QueryBond *qbond, int atomToLeftIdx=-1)
returns the SMARTS for a QueryBond
Class for storing Bond queries.