11#ifndef RD_SMARTSWRITE_H_012020
12#define RD_SMARTSWRITE_H_012020
23namespace SmartsWrite {
49 int rootedAtAtom = -1) {
58 const std::vector<int> &atomsToUse,
59 const std::vector<int> *bondsToUse =
nullptr);
67 const std::vector<int> &atomsToUse,
68 const std::vector<int> *bondsToUse =
nullptr);
71 const ROMol &mol,
const std::vector<int> &atomsToUse,
72 const std::vector<int> *bondsToUse =
nullptr,
73 bool doIsomericSmarts =
true) {
81 bool doIsomericSmarts =
true) {
88 const ROMol &mol,
const std::vector<int> &atomsToUse,
89 const std::vector<int> *bondsToUse =
nullptr,
90 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, const SmilesWriteParams ¶ms)
returns the SMARTS for an Atom
RDKIT_SMILESPARSE_EXPORT std::string GetBondSmarts(const Bond *qbond, const SmilesWriteParams ¶ms, int atomToLeftIdx=-1)
returns the SMARTS for a Bond
RDKIT_SMILESPARSE_EXPORT std::string MolFragmentToCXSmarts(const ROMol &mol, const SmilesWriteParams ¶ms, const std::vector< int > &atomsToUse, const std::vector< int > *bondsToUse=nullptr)
RDKIT_SMILESPARSE_EXPORT std::string MolToCXSmarts(const ROMol &mol, const SmilesWriteParams ¶ms)
returns the CXSMARTS for a molecule
RDKIT_SMILESPARSE_EXPORT std::string MolToSmarts(const ROMol &mol, const SmilesWriteParams ¶ms)
RDKIT_SMILESPARSE_EXPORT std::string MolFragmentToSmarts(const ROMol &mol, const SmilesWriteParams ¶ms, const std::vector< int > &atomsToUse, const std::vector< int > *bondsToUse=nullptr)