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RDKit
Open-source cheminformatics and machine learning.
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Functions | |
RDKIT_SMILESPARSE_EXPORT std::string | GetAtomSmarts (const Atom *qatom, const SmilesWriteParams ¶ms) |
returns the SMARTS for an Atom | |
std::string | GetAtomSmarts (const Atom *qatom) |
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 | |
std::string | GetBondSmarts (const Bond *qbond, int atomToLeftIdx=-1) |
returns the SMARTS for a Bond | |
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inline |
returns the SMARTS for an Atom
Definition at line 29 of file SmartsWrite.h.
References GetAtomSmarts().
RDKIT_SMILESPARSE_EXPORT std::string RDKit::SmartsWrite::GetAtomSmarts | ( | const Atom * | qatom, |
const SmilesWriteParams & | params ) |
returns the SMARTS for an Atom
Referenced by GetAtomSmarts().
RDKIT_SMILESPARSE_EXPORT std::string RDKit::SmartsWrite::GetBondSmarts | ( | const Bond * | qbond, |
const SmilesWriteParams & | params, | ||
int | atomToLeftIdx = -1 ) |
returns the SMARTS for a Bond
Referenced by GetBondSmarts().
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inline |
returns the SMARTS for a Bond
Definition at line 38 of file SmartsWrite.h.
References RDKit::SmilesWriteParams::doIsomericSmiles, and GetBondSmarts().