11#ifndef RD_SMARTSWRITE_H_012020
12#define RD_SMARTSWRITE_H_012020
20namespace SmartsWrite {
25 int atomToLeftIdx = -1);
31 bool doIsomericSmarts =
true,
32 int rootedAtAtom = -1);
35 const ROMol &mol,
const std::vector<int> &atomsToUse,
36 const std::vector<int> *bondsToUse =
nullptr,
bool doIsomericSmarts =
true);
40 const ROMol &mol,
bool doIsomericSmarts =
true);
43 const ROMol &mol,
const std::vector<int> &atomsToUse,
44 const std::vector<int> *bondsToUse =
nullptr,
bool doIsomericSmarts =
true);
The class for representing atoms.
class for representing a bond
#define RDKIT_SMILESPARSE_EXPORT
RDKIT_SMILESPARSE_EXPORT std::string GetAtomSmarts(const Atom *qatom)
returns the SMARTS for an Atom
RDKIT_SMILESPARSE_EXPORT std::string GetBondSmarts(const Bond *qbond, int atomToLeftIdx=-1)
returns the SMARTS for a Bond
RDKIT_SMILESPARSE_EXPORT std::string MolFragmentToCXSmarts(const ROMol &mol, const std::vector< int > &atomsToUse, const std::vector< int > *bondsToUse=nullptr, bool doIsomericSmarts=true)
RDKIT_SMILESPARSE_EXPORT std::string MolToCXSmarts(const ROMol &mol, bool doIsomericSmarts=true)
returns the CXSMARTS for a molecule
RDKIT_SMILESPARSE_EXPORT std::string MolFragmentToSmarts(const ROMol &mol, const std::vector< int > &atomsToUse, const std::vector< int > *bondsToUse=nullptr, bool doIsomericSmarts=true)
RDKIT_SMILESPARSE_EXPORT std::string MolToSmarts(const ROMol &mol, bool doIsomericSmarts=true, int rootedAtAtom=-1)
returns the SMARTS for a molecule