![]() |
RDKit
Open-source cheminformatics and machine learning.
|
Classes | |
class | DefaultTorsionBondSmarts |
Enumerations | |
enum | { RELATION_1_2 = 0, RELATION_1_3 = 1, RELATION_1_4 = 2, RELATION_1_X = 3 } |
Functions | |
RDKIT_FORCEFIELDHELPERS_EXPORT void | addAtomChargeFlags (const Atom *atom, std::string &atomKey, bool tolerateChargeMismatch=true) |
RDKIT_FORCEFIELDHELPERS_EXPORT std::string | getAtomLabel (const Atom *atom) |
RDKIT_FORCEFIELDHELPERS_EXPORT unsigned int | twoBitCellPos (unsigned int nAtoms, int i, int j) |
RDKIT_FORCEFIELDHELPERS_EXPORT void | setTwoBitCell (boost::shared_array< boost::uint8_t > &res, unsigned int pos, boost::uint8_t value) |
RDKIT_FORCEFIELDHELPERS_EXPORT boost::uint8_t | getTwoBitCell (boost::shared_array< boost::uint8_t > &res, unsigned int pos) |
RDKIT_FORCEFIELDHELPERS_EXPORT boost::shared_array< boost::uint8_t > | buildNeighborMatrix (const ROMol &mol) |
RDKIT_FORCEFIELDHELPERS_EXPORT void | addBonds (const ROMol &mol, const AtomicParamVect ¶ms, ForceFields::ForceField *field) |
RDKIT_FORCEFIELDHELPERS_EXPORT void | addAngles (const ROMol &mol, const AtomicParamVect ¶ms, ForceFields::ForceField *field) |
RDKIT_FORCEFIELDHELPERS_EXPORT void | 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) |
RDKIT_FORCEFIELDHELPERS_EXPORT void | addTorsions (const ROMol &mol, const AtomicParamVect ¶ms, ForceFields::ForceField *field, const std::string &torsionBondSmarts=DefaultTorsionBondSmarts::string()) |
RDKIT_FORCEFIELDHELPERS_EXPORT void | addInversions (const ROMol &mol, const AtomicParamVect ¶ms, ForceFields::ForceField *field) |
anonymous enum |
Enumerator | |
---|---|
RELATION_1_2 | |
RELATION_1_3 | |
RELATION_1_4 | |
RELATION_1_X |
Definition at line 95 of file UFF/Builder.h.
RDKIT_FORCEFIELDHELPERS_EXPORT void RDKit::UFF::Tools::addAngles | ( | const ROMol & | mol, |
const AtomicParamVect & | params, | ||
ForceFields::ForceField * | field | ||
) |
RDKIT_FORCEFIELDHELPERS_EXPORT void RDKit::UFF::Tools::addAtomChargeFlags | ( | const Atom * | atom, |
std::string & | atomKey, | ||
bool | tolerateChargeMismatch = true |
||
) |
RDKIT_FORCEFIELDHELPERS_EXPORT void RDKit::UFF::Tools::addBonds | ( | const ROMol & | mol, |
const AtomicParamVect & | params, | ||
ForceFields::ForceField * | field | ||
) |
RDKIT_FORCEFIELDHELPERS_EXPORT void RDKit::UFF::Tools::addInversions | ( | const ROMol & | mol, |
const AtomicParamVect & | params, | ||
ForceFields::ForceField * | field | ||
) |
RDKIT_FORCEFIELDHELPERS_EXPORT 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 |
||
) |
RDKIT_FORCEFIELDHELPERS_EXPORT void RDKit::UFF::Tools::addTorsions | ( | const ROMol & | mol, |
const AtomicParamVect & | params, | ||
ForceFields::ForceField * | field, | ||
const std::string & | torsionBondSmarts = DefaultTorsionBondSmarts::string() |
||
) |
RDKIT_FORCEFIELDHELPERS_EXPORT boost::shared_array<boost::uint8_t> RDKit::UFF::Tools::buildNeighborMatrix | ( | const ROMol & | mol | ) |
RDKIT_FORCEFIELDHELPERS_EXPORT std::string RDKit::UFF::Tools::getAtomLabel | ( | const Atom * | atom | ) |
RDKIT_FORCEFIELDHELPERS_EXPORT boost::uint8_t RDKit::UFF::Tools::getTwoBitCell | ( | boost::shared_array< boost::uint8_t > & | res, |
unsigned int | pos | ||
) |
RDKIT_FORCEFIELDHELPERS_EXPORT void RDKit::UFF::Tools::setTwoBitCell | ( | boost::shared_array< boost::uint8_t > & | res, |
unsigned int | pos, | ||
boost::uint8_t | value | ||
) |
RDKIT_FORCEFIELDHELPERS_EXPORT unsigned int RDKit::UFF::Tools::twoBitCellPos | ( | unsigned int | nAtoms, |
int | i, | ||
int | j | ||
) |