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