RDKit
Open-source cheminformatics and machine learning.
UFF/AtomTyper.h File Reference
#include <vector>
#include <string>
#include <ForceField/UFF/Params.h>

Go to the source code of this file.

Namespaces

 ForceFields
 
 ForceFields::UFF
 
 RDKit
 Std stuff.
 
 RDKit::UFF
 
 RDKit::UFF::Tools
 

Typedefs

typedef std::vector< const ForceFields::UFF::AtomicParams * > RDKit::UFF::AtomicParamVect
 

Functions

std::pair< AtomicParamVect, bool > RDKit::UFF::getAtomTypes (const ROMol &mol, const std::string &paramData="")
 
bool RDKit::UFF::getUFFBondStretchParams (const ROMol &mol, unsigned int idx1, unsigned int idx2, ForceFields::UFF::UFFBond &uffBondStretchParams)
 
bool RDKit::UFF::getUFFAngleBendParams (const ROMol &mol, unsigned int idx1, unsigned int idx2, unsigned int idx3, ForceFields::UFF::UFFAngle &uffAngleBendParams)
 
bool RDKit::UFF::getUFFTorsionParams (const ROMol &mol, unsigned int idx1, unsigned int idx2, unsigned int idx3, unsigned int idx4, ForceFields::UFF::UFFTor &uffTorsionParams)
 
bool RDKit::UFF::getUFFInversionParams (const ROMol &mol, unsigned int idx1, unsigned int idx2, unsigned int idx3, unsigned int idx4, ForceFields::UFF::UFFInv &uffInversionParams)
 
bool RDKit::UFF::getUFFVdWParams (const ROMol &mol, unsigned int idx1, unsigned int idx2, ForceFields::UFF::UFFVdW &uffVdWParams)
 
void RDKit::UFF::Tools::addAtomChargeFlags (const Atom *atom, std::string &atomKey, bool tolerateChargeMismatch=true)
 
std::string RDKit::UFF::Tools::getAtomLabel (const Atom *atom)