RDKit
Open-source cheminformatics and machine learning.
SmartsWrite.h File Reference
#include <string>

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Namespaces

namespace  RDKit
 

Includes a bunch of functionality for handling Atom and Bond queries.


namespace  RDKit::SmartsWrite

Functions

std::string RDKit::SmartsWrite::GetAtomSmarts (const QueryAtom *qatom)
 returns the SMARTS for a QueryAtom
std::string RDKit::SmartsWrite::GetBondSmarts (const QueryBond *qbond)
 returns the SMARTS for a QueryBond
std::string RDKit::MolToSmarts (ROMol &mol, bool doIsomericSmarts=false)
 returns the SMARTS for a molecule
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