RDKit
Open-source cheminformatics and machine learning.
UFF/Builder.h File Reference
#include <vector>
#include <string>
#include <boost/shared_array.hpp>

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Namespaces

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

Enumerations

enum  { RDKit::UFF::Tools::RELATION_1_2 = 0, RDKit::UFF::Tools::RELATION_1_3 = 1, RDKit::UFF::Tools::RELATION_1_4 = 2, RDKit::UFF::Tools::RELATION_1_X = 3 }
 

Functions

ForceFields::ForceFieldRDKit::UFF::constructForceField (ROMol &mol, double vdwThresh=100.0, int confId=-1, bool ignoreInterfragInteractions=true)
 Builds and returns a UFF force field for a molecule. More...
 
ForceFields::ForceFieldRDKit::UFF::constructForceField (ROMol &mol, const AtomicParamVect &params, double vdwThresh=100.0, int confId=-1, bool ignoreInterfragInteractions=true)
 Builds and returns a UFF force field for a molecule. More...
 
void RDKit::UFF::Tools::setTwoBitCell (boost::shared_array< boost::uint8_t > &res, unsigned int pos, boost::uint8_t value)
 
boost::uint8_t RDKit::UFF::Tools::getTwoBitCell (boost::shared_array< boost::uint8_t > &res, unsigned int pos)
 
boost::shared_array< boost::uint8_t > RDKit::UFF::Tools::buildNeighborMatrix (const ROMol &mol)
 
void RDKit::UFF::Tools::addBonds (const ROMol &mol, const AtomicParamVect &params, ForceFields::ForceField *field)
 
void RDKit::UFF::Tools::addAngles (const ROMol &mol, const AtomicParamVect &params, ForceFields::ForceField *field)
 
void RDKit::UFF::Tools::addNonbonded (const ROMol &mol, int confId, const AtomicParamVect &params, ForceFields::ForceField *field, boost::shared_array< boost::uint8_t > neighborMatrix, double vdwThresh=100.0, bool ignoreInterfragInteractions=true)
 
void RDKit::UFF::Tools::addTorsions (const ROMol &mol, const AtomicParamVect &params, ForceFields::ForceField *field, std::string torsionBondSmarts="[!$(*#*)&!D1]~[!$(*#*)&!D1]")
 
void RDKit::UFF::Tools::addInversions (const ROMol &mol, const AtomicParamVect &params, ForceFields::ForceField *field)