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RDKit
Open-source cheminformatics and machine learning.
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Namespaces | |
RDKit | |
Std stuff. | |
RDKit::SmartsWrite | |
Functions | |
RDKIT_SMILESPARSE_EXPORT std::string | RDKit::SmartsWrite::GetAtomSmarts (const QueryAtom *qatom) |
returns the SMARTS for a QueryAtom More... | |
RDKIT_SMILESPARSE_EXPORT std::string | RDKit::SmartsWrite::GetBondSmarts (const QueryBond *qbond, int atomToLeftIdx=-1) |
returns the SMARTS for a QueryBond More... | |
RDKIT_SMILESPARSE_EXPORT std::string | RDKit::MolToSmarts (ROMol &mol, bool doIsomericSmarts=true) |
returns the SMARTS for a molecule More... | |