RDKit
Open-source cheminformatics and machine learning.
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RDKit::MMFF::MMFFMolProperties Class Reference

#include <AtomTyper.h>

Public Member Functions

 MMFFMolProperties (ROMol &mol, const std::string &mmffVariant="MMFF94", std::uint8_t verbosity=MMFF_VERBOSITY_NONE, std::ostream &oStream=std::cout)
 
 ~MMFFMolProperties ()=default
 
unsigned int getMMFFBondType (const Bond *bond)
 
unsigned int getMMFFAngleType (const ROMol &mol, const unsigned int idx1, const unsigned int idx2, const unsigned int idx3)
 
const std::pair< unsigned int, unsigned intgetMMFFTorsionType (const ROMol &mol, const unsigned int idx1, const unsigned int idx2, const unsigned int idx3, const unsigned int idx4)
 
void computeMMFFCharges (const ROMol &mol)
 
const ForceFields::MMFF::MMFFTorgetMMFFTorsionEmpiricalRuleParams (const ROMol &mol, unsigned int idx2, unsigned int idx3)
 
const ForceFields::MMFF::MMFFBondgetMMFFBondStretchEmpiricalRuleParams (const ROMol &mol, const Bond *bond)
 
std::uint8_t getMMFFAtomType (const unsigned int idx)
 
double getMMFFFormalCharge (const unsigned int idx)
 
double getMMFFPartialCharge (const unsigned int idx)
 
void setMMFFBondTerm (const bool state)
 
bool getMMFFBondTerm ()
 
void setMMFFAngleTerm (const bool state)
 
bool getMMFFAngleTerm ()
 
void setMMFFStretchBendTerm (const bool state)
 
bool getMMFFStretchBendTerm ()
 
void setMMFFOopTerm (const bool state)
 
bool getMMFFOopTerm ()
 
void setMMFFTorsionTerm (const bool state)
 
bool getMMFFTorsionTerm ()
 
void setMMFFVdWTerm (const bool state)
 
bool getMMFFVdWTerm ()
 
void setMMFFEleTerm (const bool state)
 
bool getMMFFEleTerm ()
 
void setMMFFVariant (const std::string &mmffVariant)
 
const std::string getMMFFVariant ()
 
void setMMFFDielectricConstant (const double dielConst)
 
double getMMFFDielectricConstant ()
 
void setMMFFDielectricModel (std::uint8_t dielModel)
 
std::uint8_t getMMFFDielectricModel ()
 
void setMMFFVerbosity (std::uint8_t verbosity)
 
std::uint8_t getMMFFVerbosity ()
 
void setMMFFOStream (std::ostream *oStream)
 
std::ostream & getMMFFOStream ()
 
bool isValid ()
 
bool getMMFFBondStretchParams (const ROMol &mol, const unsigned int idx1, const unsigned int idx2, unsigned int &bondType, MMFFBond &mmffBondStretchParams)
 
bool getMMFFAngleBendParams (const ROMol &mol, const unsigned int idx1, const unsigned int idx2, const unsigned int idx3, unsigned int &angleType, MMFFAngle &mmffAngleBendParams)
 
bool getMMFFStretchBendParams (const ROMol &mol, const unsigned int idx1, const unsigned int idx2, const unsigned int idx3, unsigned int &stretchBendType, MMFFStbn &mmffStretchBendParams, MMFFBond mmffBondStretchParams[2], MMFFAngle &mmffAngleBendParams)
 
bool getMMFFTorsionParams (const ROMol &mol, const unsigned int idx1, const unsigned int idx2, const unsigned int idx3, const unsigned int idx4, unsigned int &torsionType, MMFFTor &mmffTorsionParams)
 
bool getMMFFOopBendParams (const ROMol &mol, const unsigned int idx1, const unsigned int idx2, const unsigned int idx3, const unsigned int idx4, MMFFOop &mmffOopBendParams)
 
bool getMMFFVdWParams (const unsigned int idx1, const unsigned int idx2, MMFFVdWRijstarEps &mmffVdWParams)
 

Detailed Description

Definition at line 74 of file MMFF/AtomTyper.h.

Constructor & Destructor Documentation

◆ MMFFMolProperties()

RDKit::MMFF::MMFFMolProperties::MMFFMolProperties ( ROMol & mol,
const std::string & mmffVariant = "MMFF94",
std::uint8_t verbosity = MMFF_VERBOSITY_NONE,
std::ostream & oStream = std::cout )

◆ ~MMFFMolProperties()

RDKit::MMFF::MMFFMolProperties::~MMFFMolProperties ( )
default

Member Function Documentation

◆ computeMMFFCharges()

void RDKit::MMFF::MMFFMolProperties::computeMMFFCharges ( const ROMol & mol)

◆ getMMFFAngleBendParams()

bool RDKit::MMFF::MMFFMolProperties::getMMFFAngleBendParams ( const ROMol & mol,
const unsigned int idx1,
const unsigned int idx2,
const unsigned int idx3,
unsigned int & angleType,
MMFFAngle & mmffAngleBendParams )

◆ getMMFFAngleTerm()

bool RDKit::MMFF::MMFFMolProperties::getMMFFAngleTerm ( )
inline

Definition at line 110 of file MMFF/AtomTyper.h.

◆ getMMFFAngleType()

unsigned int RDKit::MMFF::MMFFMolProperties::getMMFFAngleType ( const ROMol & mol,
const unsigned int idx1,
const unsigned int idx2,
const unsigned int idx3 )

◆ getMMFFAtomType()

std::uint8_t RDKit::MMFF::MMFFMolProperties::getMMFFAtomType ( const unsigned int idx)
inline

Definition at line 92 of file MMFF/AtomTyper.h.

References URANGE_CHECK.

◆ getMMFFBondStretchEmpiricalRuleParams()

const ForceFields::MMFF::MMFFBond * RDKit::MMFF::MMFFMolProperties::getMMFFBondStretchEmpiricalRuleParams ( const ROMol & mol,
const Bond * bond )

◆ getMMFFBondStretchParams()

bool RDKit::MMFF::MMFFMolProperties::getMMFFBondStretchParams ( const ROMol & mol,
const unsigned int idx1,
const unsigned int idx2,
unsigned int & bondType,
MMFFBond & mmffBondStretchParams )

◆ getMMFFBondTerm()

bool RDKit::MMFF::MMFFMolProperties::getMMFFBondTerm ( )
inline

Definition at line 108 of file MMFF/AtomTyper.h.

◆ getMMFFBondType()

unsigned int RDKit::MMFF::MMFFMolProperties::getMMFFBondType ( const Bond * bond)

◆ getMMFFDielectricConstant()

double RDKit::MMFF::MMFFMolProperties::getMMFFDielectricConstant ( )
inline

Definition at line 137 of file MMFF/AtomTyper.h.

◆ getMMFFDielectricModel()

std::uint8_t RDKit::MMFF::MMFFMolProperties::getMMFFDielectricModel ( )
inline

Definition at line 141 of file MMFF/AtomTyper.h.

◆ getMMFFEleTerm()

bool RDKit::MMFF::MMFFMolProperties::getMMFFEleTerm ( )
inline

Definition at line 122 of file MMFF/AtomTyper.h.

◆ getMMFFFormalCharge()

double RDKit::MMFF::MMFFMolProperties::getMMFFFormalCharge ( const unsigned int idx)
inline

Definition at line 97 of file MMFF/AtomTyper.h.

References URANGE_CHECK.

◆ getMMFFOopBendParams()

bool RDKit::MMFF::MMFFMolProperties::getMMFFOopBendParams ( const ROMol & mol,
const unsigned int idx1,
const unsigned int idx2,
const unsigned int idx3,
const unsigned int idx4,
MMFFOop & mmffOopBendParams )

◆ getMMFFOopTerm()

bool RDKit::MMFF::MMFFMolProperties::getMMFFOopTerm ( )
inline

Definition at line 116 of file MMFF/AtomTyper.h.

◆ getMMFFOStream()

std::ostream & RDKit::MMFF::MMFFMolProperties::getMMFFOStream ( )
inline

Definition at line 147 of file MMFF/AtomTyper.h.

◆ getMMFFPartialCharge()

double RDKit::MMFF::MMFFMolProperties::getMMFFPartialCharge ( const unsigned int idx)
inline

Definition at line 102 of file MMFF/AtomTyper.h.

References URANGE_CHECK.

◆ getMMFFStretchBendParams()

bool RDKit::MMFF::MMFFMolProperties::getMMFFStretchBendParams ( const ROMol & mol,
const unsigned int idx1,
const unsigned int idx2,
const unsigned int idx3,
unsigned int & stretchBendType,
MMFFStbn & mmffStretchBendParams,
MMFFBond mmffBondStretchParams[2],
MMFFAngle & mmffAngleBendParams )

◆ getMMFFStretchBendTerm()

bool RDKit::MMFF::MMFFMolProperties::getMMFFStretchBendTerm ( )
inline

Definition at line 114 of file MMFF/AtomTyper.h.

◆ getMMFFTorsionEmpiricalRuleParams()

const ForceFields::MMFF::MMFFTor * RDKit::MMFF::MMFFMolProperties::getMMFFTorsionEmpiricalRuleParams ( const ROMol & mol,
unsigned int idx2,
unsigned int idx3 )

◆ getMMFFTorsionParams()

bool RDKit::MMFF::MMFFMolProperties::getMMFFTorsionParams ( const ROMol & mol,
const unsigned int idx1,
const unsigned int idx2,
const unsigned int idx3,
const unsigned int idx4,
unsigned int & torsionType,
MMFFTor & mmffTorsionParams )

◆ getMMFFTorsionTerm()

bool RDKit::MMFF::MMFFMolProperties::getMMFFTorsionTerm ( )
inline

Definition at line 118 of file MMFF/AtomTyper.h.

◆ getMMFFTorsionType()

const std::pair< unsigned int, unsigned int > RDKit::MMFF::MMFFMolProperties::getMMFFTorsionType ( const ROMol & mol,
const unsigned int idx1,
const unsigned int idx2,
const unsigned int idx3,
const unsigned int idx4 )

◆ getMMFFVariant()

const std::string RDKit::MMFF::MMFFMolProperties::getMMFFVariant ( )
inline

Definition at line 129 of file MMFF/AtomTyper.h.

◆ getMMFFVdWParams()

bool RDKit::MMFF::MMFFMolProperties::getMMFFVdWParams ( const unsigned int idx1,
const unsigned int idx2,
MMFFVdWRijstarEps & mmffVdWParams )

◆ getMMFFVdWTerm()

bool RDKit::MMFF::MMFFMolProperties::getMMFFVdWTerm ( )
inline

Definition at line 120 of file MMFF/AtomTyper.h.

◆ getMMFFVerbosity()

std::uint8_t RDKit::MMFF::MMFFMolProperties::getMMFFVerbosity ( )
inline

Definition at line 145 of file MMFF/AtomTyper.h.

◆ isValid()

bool RDKit::MMFF::MMFFMolProperties::isValid ( )
inline

Definition at line 148 of file MMFF/AtomTyper.h.

◆ setMMFFAngleTerm()

void RDKit::MMFF::MMFFMolProperties::setMMFFAngleTerm ( const bool state)
inline

Definition at line 109 of file MMFF/AtomTyper.h.

◆ setMMFFBondTerm()

void RDKit::MMFF::MMFFMolProperties::setMMFFBondTerm ( const bool state)
inline

Definition at line 107 of file MMFF/AtomTyper.h.

◆ setMMFFDielectricConstant()

void RDKit::MMFF::MMFFMolProperties::setMMFFDielectricConstant ( const double dielConst)
inline

Definition at line 132 of file MMFF/AtomTyper.h.

References PRECONDITION.

◆ setMMFFDielectricModel()

void RDKit::MMFF::MMFFMolProperties::setMMFFDielectricModel ( std::uint8_t dielModel)
inline

Definition at line 138 of file MMFF/AtomTyper.h.

◆ setMMFFEleTerm()

void RDKit::MMFF::MMFFMolProperties::setMMFFEleTerm ( const bool state)
inline

Definition at line 121 of file MMFF/AtomTyper.h.

◆ setMMFFOopTerm()

void RDKit::MMFF::MMFFMolProperties::setMMFFOopTerm ( const bool state)
inline

Definition at line 115 of file MMFF/AtomTyper.h.

◆ setMMFFOStream()

void RDKit::MMFF::MMFFMolProperties::setMMFFOStream ( std::ostream * oStream)
inline

Definition at line 146 of file MMFF/AtomTyper.h.

◆ setMMFFStretchBendTerm()

void RDKit::MMFF::MMFFMolProperties::setMMFFStretchBendTerm ( const bool state)
inline

Definition at line 111 of file MMFF/AtomTyper.h.

◆ setMMFFTorsionTerm()

void RDKit::MMFF::MMFFMolProperties::setMMFFTorsionTerm ( const bool state)
inline

Definition at line 117 of file MMFF/AtomTyper.h.

◆ setMMFFVariant()

void RDKit::MMFF::MMFFMolProperties::setMMFFVariant ( const std::string & mmffVariant)
inline

Definition at line 123 of file MMFF/AtomTyper.h.

References PRECONDITION.

◆ setMMFFVdWTerm()

void RDKit::MMFF::MMFFMolProperties::setMMFFVdWTerm ( const bool state)
inline

Definition at line 119 of file MMFF/AtomTyper.h.

◆ setMMFFVerbosity()

void RDKit::MMFF::MMFFMolProperties::setMMFFVerbosity ( std::uint8_t verbosity)
inline

Definition at line 142 of file MMFF/AtomTyper.h.


The documentation for this class was generated from the following file: