#include <vector>
#include <string>
#include <iostream>
#include <ForceField/MMFF/Params.h>
#include <boost/cstdint.hpp>
Go to the source code of this file.
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unsigned int | RDKit::MMFF::isAngleInRingOfSize3or4 (const ROMol &mol, const unsigned int idx1, const unsigned int idx2, const unsigned int idx3) |
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unsigned int | RDKit::MMFF::isTorsionInRingOfSize4or5 (const ROMol &mol, const unsigned int idx1, const unsigned int idx2, const unsigned int idx3, const unsigned int idx4) |
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bool | RDKit::MMFF::isAtomInAromaticRingOfSize (const Atom *atom, const unsigned int ringSize) |
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bool | RDKit::MMFF::isAtomNOxide (const Atom *atom) |
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bool | RDKit::MMFF::areAtomsInSameAromaticRing (const ROMol &mol, const unsigned int idx1, const unsigned int idx2) |
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bool | RDKit::MMFF::areAtomsInSameRingOfSize (const ROMol &mol, const unsigned int ringSize, const unsigned int numAtoms,...) |
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unsigned int | RDKit::MMFF::sanitizeMMFFMol (RWMol &mol) |
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void | RDKit::MMFF::setMMFFAromaticity (RWMol &mol) |
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unsigned int | RDKit::MMFF::getMMFFStretchBendType (const unsigned int angleType, const unsigned int bondType1, const unsigned int bondType2) |
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unsigned int | RDKit::MMFF::getPeriodicTableRow (const int atomicNum) |
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const ForceFields::MMFF::MMFFAngle * | RDKit::MMFF::getMMFFAngleBendEmpiricalRuleParams (const ROMol &mol, const ForceFields::MMFF::MMFFAngle *oldMMFFAngleParams, const ForceFields::MMFF::MMFFProp *mmffPropParamsCentralAtom, const ForceFields::MMFF::MMFFBond *mmffBondParams1, const ForceFields::MMFF::MMFFBond *mmffBondParams2, unsigned int idx1, unsigned int idx2, unsigned int idx3) |
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