RDKit
Open-source cheminformatics and machine learning.
TorsionPreferences.h File Reference

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Namespaces

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

Functions

void ForceFields::CrystalFF::getExperimentalTorsions (const RDKit::ROMol &mol, std::vector< std::vector< int > > &expTorsionAtoms, std::vector< std::pair< std::vector< int >, std::vector< double > > > &expTorsionAngles, std::vector< std::vector< int > > &improperAtoms, bool useExpTorsions=false, bool useBasicKnowledge=false, bool verbose=false)
 Get the experimental torsional angles in a molecule. More...