RDCode: Builder.h File Reference

- Main Page
- Namespaces
- Classes
- Files
- Directories

# Builder.h File Reference

`#include <vector>`
`#include <string>`

Go to the source code of this file.

## Namespaces
namespace | ForceFields
namespace | ForceFields::UFF
namespace | RDKit
namespace | RDKit::UFF
namespace | RDKit::UFF::Tools
## Typedefs
typedef std::vector < const ForceFields::UFF::AtomicParams * > | RDKit::UFF::AtomicParamVect
## Functions
ForceFields::ForceField * | RDKit::UFF::constructForceField (ROMol &mol, double vdwThresh=100.0, int confId=-1)
| Builds and returns a UFF force field for a molecule.
ForceFields::ForceField * | RDKit::UFF::constructForceField (ROMol &mol, const AtomicParamVect &params, double vdwThresh=100.0, int confId=-1)
| Builds and returns a UFF force field for a molecule.
void | RDKit::UFF::Tools::addBonds (const ROMol &mol, const AtomicParamVect &params, ForceFields::ForceField *field)
int * | RDKit::UFF::Tools::buildNeighborMatrix (const ROMol &mol)
void | RDKit::UFF::Tools::addAngles (const ROMol &mol, const AtomicParamVect &params, ForceFields::ForceField *field, int *neighborMatrix)
void | RDKit::UFF::Tools::addNonbonded (const ROMol &mol, int confId, const AtomicParamVect &params, ForceFields::ForceField *field, int *neighborMatrix, double vdwThresh=100.0)
void | RDKit::UFF::Tools::addTorsions (const ROMol &mol, const AtomicParamVect &params, ForceFields::ForceField *field, std::string torsionBondSmarts="[!$(*#*)&!D1]~[!$(*#*)&!D1]")