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RDKit
Open-source cheminformatics and machine learning.
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#include <string>
Go to the source code of this file.
Namespaces | |
RDKit | |
Includes a bunch of functionality for handling Atom and Bond queries. | |
RDKit::SmartsWrite | |
Functions | |
std::string | RDKit::SmartsWrite::GetAtomSmarts (const QueryAtom *qatom) |
returns the SMARTS for a QueryAtom More... | |
std::string | RDKit::SmartsWrite::GetBondSmarts (const QueryBond *qbond) |
returns the SMARTS for a QueryBond More... | |
std::string | RDKit::MolToSmarts (ROMol &mol, bool doIsomericSmarts=false) |
returns the SMARTS for a molecule More... | |