RDKit
Open-source cheminformatics and machine learning.
Pattern.h File Reference
#include "StructChecker.h"
#include "Utilites.h"

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Namespaces

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

Functions

RDKit::Bond::BondType RDKit::StructureCheck::convertBondType (AABondType bt)
 
AABondType RDKit::StructureCheck::convertBondType (RDKit::Bond::BondType rdbt)
 
unsigned RDKit::StructureCheck::getAtomicNumber (const std::string symbol)
 
bool RDKit::StructureCheck::AtomSymbolMatch (const std::string symbol, const std::string pattern)
 
bool RDKit::StructureCheck::LigandMatches (const Atom &a, const Bond &b, const Ligand &l, bool use_charge=false)
 
bool RDKit::StructureCheck::isBondTypeMatch (const RDKit::Bond &b, AABondType lbt)
 
bool RDKit::StructureCheck::RecMatch (const ROMol &mol, unsigned atomIdx, const AugmentedAtom &aa, const std::vector< Neighbourhood > &nbp, bool verbose)
 
bool RDKit::StructureCheck::AAMatch (const ROMol &mol, unsigned i, const AugmentedAtom &aa, const std::vector< unsigned > &atom_ring_status, const std::vector< Neighbourhood > &nbp, bool verbose)
 
bool RDKit::StructureCheck::TransformAugmentedAtoms (RWMol &mol, const std::vector< std::pair< AugmentedAtom, AugmentedAtom > > &aapair, bool verbose)
 
bool RDKit::StructureCheck::CheckAtoms (const ROMol &mol, const std::vector< AugmentedAtom > &good_atoms, bool verbose)