RDKit
Open-source cheminformatics and machine learning.
MMFF/Builder.h File Reference
#include <vector>
#include <string>
#include <boost/shared_array.hpp>
#include <boost/scoped_ptr.hpp>
#include <boost/thread/once.hpp>
#include <boost/noncopyable.hpp>
#include <boost/tuple/tuple.hpp>
#include <boost/cstdint.hpp>

Go to the source code of this file.

Classes

class  RDKit::MMFF::Tools::DefaultTorsionBondSmarts
 

Namespaces

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

Enumerations

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

Functions

ForceFields::ForceFieldRDKit::MMFF::constructForceField (ROMol &mol, double nonBondedThresh=100.0, int confId=-1, bool ignoreInterfragInteractions=true)
 Builds and returns a MMFF force field for a molecule. More...
 
ForceFields::ForceFieldRDKit::MMFF::constructForceField (ROMol &mol, MMFFMolProperties *mmffMolProperties, double nonBondedThresh=100.0, int confId=-1, bool ignoreInterfragInteractions=true)
 Builds and returns a MMFF force field for a molecule. More...
 
unsigned int RDKit::MMFF::Tools::twoBitCellPos (unsigned int nAtoms, int i, int j)
 
void RDKit::MMFF::Tools::setTwoBitCell (boost::shared_array< boost::uint8_t > &res, unsigned int pos, boost::uint8_t value)
 
boost::uint8_t RDKit::MMFF::Tools::getTwoBitCell (boost::shared_array< boost::uint8_t > &res, unsigned int pos)
 
boost::shared_array< boost::uint8_t > RDKit::MMFF::Tools::buildNeighborMatrix (const ROMol &mol)
 
void RDKit::MMFF::Tools::addBonds (const ROMol &mol, MMFFMolProperties *mmffMolProperties, ForceFields::ForceField *field)
 
void RDKit::MMFF::Tools::addAngles (const ROMol &mol, MMFFMolProperties *mmffMolProperties, ForceFields::ForceField *field)
 
void RDKit::MMFF::Tools::addStretchBend (const ROMol &mol, MMFFMolProperties *mmffMolProperties, ForceFields::ForceField *field)
 
void RDKit::MMFF::Tools::addOop (const ROMol &mol, MMFFMolProperties *mmffMolProperties, ForceFields::ForceField *field)
 
void RDKit::MMFF::Tools::addTorsions (const ROMol &mol, MMFFMolProperties *mmffMolProperties, ForceFields::ForceField *field, const std::string &torsionBondSmarts=DefaultTorsionBondSmarts::string())
 
void RDKit::MMFF::Tools::addVdW (const ROMol &mol, int confId, MMFFMolProperties *mmffMolProperties, ForceFields::ForceField *field, boost::shared_array< boost::uint8_t > neighborMatrix, double nonBondedThresh=100.0, bool ignoreInterfragInteractions=true)
 
void RDKit::MMFF::Tools::addEle (const ROMol &mol, int confId, MMFFMolProperties *mmffMolProperties, ForceFields::ForceField *field, boost::shared_array< boost::uint8_t > neighborMatrix, double nonBondedThresh=100.0, bool ignoreInterfragInteractions=true)