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RDKit
Open-source cheminformatics and machine learning.
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11 #ifndef _RD_SMARTSWRITE_H
12 #define _RD_SMARTSWRITE_H
20 namespace SmartsWrite {
25 int atomToLeftIdx = -1);
31 bool doIsomericSmarts =
true);
34 const std::vector<int>& atomsToUse,
35 const std::vector<int> *bondsToUse =
nullptr,
36 bool doIsomericSmarts =
true);
RDKIT_SMILESPARSE_EXPORT std::string GetBondSmarts(const QueryBond *qbond, int atomToLeftIdx=-1)
returns the SMARTS for a QueryBond
Class for storing Bond queries.
RDKIT_SMILESPARSE_EXPORT std::string GetAtomSmarts(const QueryAtom *qatom)
returns the SMARTS for a QueryAtom
RDKIT_SMILESPARSE_EXPORT std::string MolFragmentToSmarts(const ROMol &mol, const std::vector< int > &atomsToUse, const std::vector< int > *bondsToUse=nullptr, bool doIsomericSmarts=true)
#define RDKIT_SMILESPARSE_EXPORT
RDKIT_SMILESPARSE_EXPORT std::string MolToSmarts(const ROMol &mol, bool doIsomericSmarts=true)
returns the SMARTS for a molecule
Class for storing atomic queries.