RDKit: Builder.h File Reference

| RDKit Open-source cheminformatics and machine learning.

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Classes | Namespaces | Enumerations | Functions
Builder.h File Reference
`#include <RDGeneral/export.h>`
`#include <vector>`
`#include <string>`
`#include <boost/shared_array.hpp>`
`#include <boost/scoped_ptr.hpp>`
`#include <boost/noncopyable.hpp>`
`#include <tuple>`
`#include <cstdint>`

Go to the source code of this file.

## Classes
class | RDKit::MMFF::Tools::DefaultTorsionBondSmarts

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