RDKit
Open-source cheminformatics and machine learning.
MMFF/AtomTyper.h File Reference
#include <vector>
#include <string>
#include <iostream>
#include <ForceField/MMFF/Params.h>
#include <boost/cstdint.hpp>

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Classes

class  RDKit::MMFF::MMFFAtomProperties
 
class  RDKit::MMFF::MMFFMolProperties
 

Namespaces

 RDKit
 Includes a bunch of functionality for handling Atom and Bond queries.
 
 RDKit::MMFF
 

Typedefs

typedef boost::shared_ptr< MMFFAtomProperties > RDKit::MMFF::MMFFAtomPropertiesPtr
 

Enumerations

enum  { RDKit::MMFF::CONSTANT = 1, RDKit::MMFF::DISTANCE = 2 }
 
enum  { RDKit::MMFF::MMFF_VERBOSITY_NONE = 0, RDKit::MMFF::MMFF_VERBOSITY_LOW = 1, RDKit::MMFF::MMFF_VERBOSITY_HIGH = 2 }
 

Functions

unsigned int RDKit::MMFF::isAngleInRingOfSize3or4 (const ROMol &mol, const unsigned int idx1, const unsigned int idx2, const unsigned int idx3)
 
unsigned int RDKit::MMFF::isTorsionInRingOfSize4or5 (const ROMol &mol, const unsigned int idx1, const unsigned int idx2, const unsigned int idx3, const unsigned int idx4)
 
bool RDKit::MMFF::isRingAromatic (const ROMol &mol, const INT_VECT &ringIndxVect)
 
bool RDKit::MMFF::isAtomInAromaticRingOfSize (const Atom *atom, const unsigned int ringSize)
 
bool RDKit::MMFF::isAtomNOxide (const Atom *atom)
 
bool RDKit::MMFF::areAtomsInSameAromaticRing (const ROMol &mol, const unsigned int idx1, const unsigned int idx2)
 
bool RDKit::MMFF::areAtomsInSameRingOfSize (const ROMol &mol, const unsigned int ringSize, const unsigned int numAtoms,...)
 
unsigned int RDKit::MMFF::sanitizeMMFFMol (RWMol &mol)
 
void RDKit::MMFF::setMMFFAromaticity (RWMol &mol)
 
unsigned int RDKit::MMFF::getMMFFStretchBendType (const unsigned int angleType, const unsigned int bondType1, const unsigned int bondType2)
 
unsigned int RDKit::MMFF::getPeriodicTableRow (const int atomicNum)
 
const ForceFields::MMFF::MMFFAngleRDKit::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)