Chemical Data Processing Library Python API - Version 1.2.0
Public Member Functions | Static Public Attributes | Properties | List of all members
CDPL.ConfGen.ConformerGeneratorSettings Class Reference
+ Inheritance diagram for CDPL.ConfGen.ConformerGeneratorSettings:

Public Member Functions

None __init__ ()
 Initializes the ConformerGeneratorSettings instance.
 
None __init__ (ConformerGeneratorSettings settings)
 Initializes a copy of the ConformerGeneratorSettings instance settings. More...
 
int getObjectID ()
 Returns the numeric identifier (ID) of the wrapped C++ class instance. More...
 
ConformerGeneratorSettings assign (ConformerGeneratorSettings settings)
 Replaces the current state of self with a copy of the state of the ConformerGeneratorSettings instance settings. More...
 
None setSamplingMode (int mode)
 
int getSamplingMode ()
 
None sampleHeteroAtomHydrogens (bool sample)
 
bool sampleHeteroAtomHydrogens ()
 
None sampleAngleToleranceRanges (bool sample)
 
bool sampleAngleToleranceRanges ()
 
None enumerateRings (bool enumerate)
 
bool enumerateRings ()
 
None setNitrogenEnumerationMode (int mode)
 
int getNitrogenEnumerationMode ()
 
None generateCoordinatesFromScratch (bool generate)
 
bool generateCoordinatesFromScratch ()
 
None includeInputCoordinates (bool include)
 
bool includeInputCoordinates ()
 
None setEnergyWindow (float win_size)
 
float getEnergyWindow ()
 
float getEnergyWindow (int num_rot_bonds)
 
None clearEnergyWindowRanges ()
 
None addEnergyWindowRange (int num_rot_bonds, float win_size)
 
None setMaxPoolSize (int max_size)
 
int getMaxPoolSize ()
 
None setMaxRotatableBondCount (int max_count)
 
int getMaxRotatableBondCount ()
 
None setTimeout (int mil_secs)
 
int getTimeout ()
 
None setForceFieldTypeSystematic (int type)
 
int getForceFieldTypeSystematic ()
 
None setForceFieldTypeStochastic (int type)
 
int getForceFieldTypeStochastic ()
 
None strictForceFieldParameterization (bool strict)
 
bool strictForceFieldParameterization ()
 
None setDielectricConstant (float de_const)
 
float getDielectricConstant ()
 
None setDistanceExponent (float dist_expo)
 
float getDistanceExponent ()
 
None setMaxNumOutputConformers (int max_num)
 
int getMaxNumOutputConformers ()
 
int getMaxNumOutputConformers (int num_rot_bonds)
 
None clearMaxNumOutputConformersRanges ()
 
None addMaxNumOutputConformersRange (int num_rot_bonds, int max_num)
 
None setMinRMSD (float min_rmsd)
 
float getMinRMSD ()
 
float getMinRMSD (int num_rot_bonds)
 
None clearMinRMSDRanges ()
 
None addMinRMSDRange (int num_rot_bonds, float min_rmsd)
 
None setMaxNumRefinementIterations (int max_num)
 
int getMaxNumRefinementIterations ()
 
None setRefinementStopGradient (float tol)
 
float getRefinementTolerance ()
 
None setMaxNumSampledConformers (int max_num)
 
int getMaxNumSampledConformers ()
 
None setConvergenceCheckCycleSize (int size)
 
int getConvergenceCheckCycleSize ()
 
None setMacrocycleRotorBondCountThreshold (int max_size)
 
int getMacrocycleRotorBondCountThreshold ()
 
FragmentConformerGeneratorSettings getFragmentBuildSettings ()
 

Static Public Attributes

 DEFAULT = _HIDDEN_VALUE_
 
 SMALL_SET_DIVERSE = _HIDDEN_VALUE_
 
 MEDIUM_SET_DIVERSE = _HIDDEN_VALUE_
 
 LARGE_SET_DIVERSE = _HIDDEN_VALUE_
 
 SMALL_SET_DENSE = _HIDDEN_VALUE_
 
 MEDIUM_SET_DENSE = _HIDDEN_VALUE_
 
 LARGE_SET_DENSE = _HIDDEN_VALUE_
 

Properties

 objectID = property(getObjectID)
 
 samplingMode = property(getSamplingMode, setSamplingMode)
 
 sampleHetAtomHydrogens = property(sampleHeteroAtomHydrogens, sampleHeteroAtomHydrogens)
 
 sampleAngleTolRanges = property(sampleAngleToleranceRanges, sampleAngleToleranceRanges)
 
 enumRings = property(enumerateRings, enumerateRings)
 
 nitrogenEnumMode = property(getNitrogenEnumerationMode, setNitrogenEnumerationMode)
 
 genCoordsFromScratch = property(generateCoordinatesFromScratch, generateCoordinatesFromScratch)
 
 includeInputCoords = property(includeInputCoordinates, includeInputCoordinates)
 
 energyWindow = property(getEnergyWindow, setEnergyWindow)
 
 maxPoolSize = property(getMaxPoolSize, setMaxPoolSize)
 
 maxRotatableBondCount = property(getMaxRotatableBondCount, setMaxRotatableBondCount)
 
 timeout = property(getTimeout, setTimeout)
 
 forceFieldTypeSystematic = property(getForceFieldTypeSystematic, setForceFieldTypeSystematic)
 
 forceFieldTypeStochastic = property(getForceFieldTypeStochastic, setForceFieldTypeStochastic)
 
 strictForceFieldParam = property(strictForceFieldParameterization, strictForceFieldParameterization)
 
 dielectricConstant = property(getDielectricConstant, setDielectricConstant)
 
 distanceExponent = property(getDistanceExponent, setDistanceExponent)
 
 maxNumOutputConformers = property(getMaxNumOutputConformers, setMaxNumOutputConformers)
 
 minRMSD = property(getMinRMSD, setMinRMSD)
 
 maxNumRefinementIterations = property(getMaxNumRefinementIterations, setMaxNumRefinementIterations)
 
 refinementTolerance = property(getRefinementTolerance, setRefinementTolerance)
 
 maxNumSampledConformers = property(getMaxNumSampledConformers, setMaxNumSampledConformers)
 
 convCheckCycleSize = property(getConvergenceCheckCycleSize, setConvergenceCheckCycleSize)
 
 macrocycleRotorBondCountThresh = property(getMacrocycleRotorBondCountThreshold, setMacrocycleRotorBondCountThreshold)
 
 fragmentBuildSettings = property(getFragmentBuildSettings)
 

Constructor & Destructor Documentation

◆ __init__()

None CDPL.ConfGen.ConformerGeneratorSettings.__init__ ( ConformerGeneratorSettings  settings)

Initializes a copy of the ConformerGeneratorSettings instance settings.

Parameters
settingsThe ConformerGeneratorSettings instance to copy.

Member Function Documentation

◆ getObjectID()

int CDPL.ConfGen.ConformerGeneratorSettings.getObjectID ( )

Returns the numeric identifier (ID) of the wrapped C++ class instance.

Different Python ConformerGeneratorSettings instances may reference the same underlying C++ class instance. The commonly used Python expression a is not b thus cannot tell reliably whether the two ConformerGeneratorSettings instances a and b reference different C++ objects. The numeric identifier returned by this method allows to correctly implement such an identity test via the simple expression a.getObjectID() != b.getObjectID().

Returns
The numeric ID of the internally referenced C++ class instance.

◆ assign()

ConformerGeneratorSettings CDPL.ConfGen.ConformerGeneratorSettings.assign ( ConformerGeneratorSettings  settings)

Replaces the current state of self with a copy of the state of the ConformerGeneratorSettings instance settings.

Parameters
settingsThe ConformerGeneratorSettings instance to copy.
Returns
self

◆ setSamplingMode()

None CDPL.ConfGen.ConformerGeneratorSettings.setSamplingMode ( int  mode)
Parameters
mode

◆ getSamplingMode()

int CDPL.ConfGen.ConformerGeneratorSettings.getSamplingMode ( )
Returns

◆ sampleHeteroAtomHydrogens() [1/2]

None CDPL.ConfGen.ConformerGeneratorSettings.sampleHeteroAtomHydrogens ( bool  sample)
Parameters
sample

◆ sampleHeteroAtomHydrogens() [2/2]

bool CDPL.ConfGen.ConformerGeneratorSettings.sampleHeteroAtomHydrogens ( )
Returns

◆ sampleAngleToleranceRanges() [1/2]

None CDPL.ConfGen.ConformerGeneratorSettings.sampleAngleToleranceRanges ( bool  sample)
Parameters
sample

◆ sampleAngleToleranceRanges() [2/2]

bool CDPL.ConfGen.ConformerGeneratorSettings.sampleAngleToleranceRanges ( )
Returns

◆ enumerateRings() [1/2]

None CDPL.ConfGen.ConformerGeneratorSettings.enumerateRings ( bool  enumerate)
Parameters
enumerate

◆ enumerateRings() [2/2]

bool CDPL.ConfGen.ConformerGeneratorSettings.enumerateRings ( )
Returns

◆ setNitrogenEnumerationMode()

None CDPL.ConfGen.ConformerGeneratorSettings.setNitrogenEnumerationMode ( int  mode)
Parameters
mode

◆ getNitrogenEnumerationMode()

int CDPL.ConfGen.ConformerGeneratorSettings.getNitrogenEnumerationMode ( )
Returns

◆ generateCoordinatesFromScratch() [1/2]

None CDPL.ConfGen.ConformerGeneratorSettings.generateCoordinatesFromScratch ( bool  generate)
Parameters
generate

◆ generateCoordinatesFromScratch() [2/2]

bool CDPL.ConfGen.ConformerGeneratorSettings.generateCoordinatesFromScratch ( )
Returns

◆ includeInputCoordinates() [1/2]

None CDPL.ConfGen.ConformerGeneratorSettings.includeInputCoordinates ( bool  include)
Parameters
include

◆ includeInputCoordinates() [2/2]

bool CDPL.ConfGen.ConformerGeneratorSettings.includeInputCoordinates ( )
Returns

◆ setEnergyWindow()

None CDPL.ConfGen.ConformerGeneratorSettings.setEnergyWindow ( float  win_size)
Parameters
win_size

◆ getEnergyWindow() [1/2]

float CDPL.ConfGen.ConformerGeneratorSettings.getEnergyWindow ( )
Returns

◆ getEnergyWindow() [2/2]

float CDPL.ConfGen.ConformerGeneratorSettings.getEnergyWindow ( int  num_rot_bonds)
Parameters
num_rot_bonds
Returns

◆ addEnergyWindowRange()

None CDPL.ConfGen.ConformerGeneratorSettings.addEnergyWindowRange ( int  num_rot_bonds,
float  win_size 
)
Parameters
num_rot_bonds
win_size

◆ setMaxPoolSize()

None CDPL.ConfGen.ConformerGeneratorSettings.setMaxPoolSize ( int  max_size)
Parameters
max_size

◆ getMaxPoolSize()

int CDPL.ConfGen.ConformerGeneratorSettings.getMaxPoolSize ( )
Returns

◆ setMaxRotatableBondCount()

None CDPL.ConfGen.ConformerGeneratorSettings.setMaxRotatableBondCount ( int  max_count)
Parameters
max_count

◆ getMaxRotatableBondCount()

int CDPL.ConfGen.ConformerGeneratorSettings.getMaxRotatableBondCount ( )
Returns

◆ setTimeout()

None CDPL.ConfGen.ConformerGeneratorSettings.setTimeout ( int  mil_secs)
Parameters
mil_secs

◆ getTimeout()

int CDPL.ConfGen.ConformerGeneratorSettings.getTimeout ( )
Returns

◆ setForceFieldTypeSystematic()

None CDPL.ConfGen.ConformerGeneratorSettings.setForceFieldTypeSystematic ( int  type)
Parameters
type

◆ getForceFieldTypeSystematic()

int CDPL.ConfGen.ConformerGeneratorSettings.getForceFieldTypeSystematic ( )
Returns

◆ setForceFieldTypeStochastic()

None CDPL.ConfGen.ConformerGeneratorSettings.setForceFieldTypeStochastic ( int  type)
Parameters
type

◆ getForceFieldTypeStochastic()

int CDPL.ConfGen.ConformerGeneratorSettings.getForceFieldTypeStochastic ( )
Returns

◆ strictForceFieldParameterization() [1/2]

None CDPL.ConfGen.ConformerGeneratorSettings.strictForceFieldParameterization ( bool  strict)
Parameters
strict

◆ strictForceFieldParameterization() [2/2]

bool CDPL.ConfGen.ConformerGeneratorSettings.strictForceFieldParameterization ( )
Returns

◆ setDielectricConstant()

None CDPL.ConfGen.ConformerGeneratorSettings.setDielectricConstant ( float  de_const)
Parameters
de_const

◆ getDielectricConstant()

float CDPL.ConfGen.ConformerGeneratorSettings.getDielectricConstant ( )
Returns

◆ setDistanceExponent()

None CDPL.ConfGen.ConformerGeneratorSettings.setDistanceExponent ( float  dist_expo)
Parameters
dist_expo

◆ getDistanceExponent()

float CDPL.ConfGen.ConformerGeneratorSettings.getDistanceExponent ( )
Returns

◆ setMaxNumOutputConformers()

None CDPL.ConfGen.ConformerGeneratorSettings.setMaxNumOutputConformers ( int  max_num)
Parameters
max_num

◆ getMaxNumOutputConformers() [1/2]

int CDPL.ConfGen.ConformerGeneratorSettings.getMaxNumOutputConformers ( )
Returns

◆ getMaxNumOutputConformers() [2/2]

int CDPL.ConfGen.ConformerGeneratorSettings.getMaxNumOutputConformers ( int  num_rot_bonds)
Parameters
num_rot_bonds
Returns

◆ addMaxNumOutputConformersRange()

None CDPL.ConfGen.ConformerGeneratorSettings.addMaxNumOutputConformersRange ( int  num_rot_bonds,
int  max_num 
)
Parameters
num_rot_bonds
max_num

◆ setMinRMSD()

None CDPL.ConfGen.ConformerGeneratorSettings.setMinRMSD ( float  min_rmsd)
Parameters
min_rmsd

◆ getMinRMSD() [1/2]

float CDPL.ConfGen.ConformerGeneratorSettings.getMinRMSD ( )
Returns

◆ getMinRMSD() [2/2]

float CDPL.ConfGen.ConformerGeneratorSettings.getMinRMSD ( int  num_rot_bonds)
Parameters
num_rot_bonds
Returns

◆ addMinRMSDRange()

None CDPL.ConfGen.ConformerGeneratorSettings.addMinRMSDRange ( int  num_rot_bonds,
float  min_rmsd 
)
Parameters
num_rot_bonds
min_rmsd

◆ setMaxNumRefinementIterations()

None CDPL.ConfGen.ConformerGeneratorSettings.setMaxNumRefinementIterations ( int  max_num)
Parameters
max_num

◆ getMaxNumRefinementIterations()

int CDPL.ConfGen.ConformerGeneratorSettings.getMaxNumRefinementIterations ( )
Returns

◆ setRefinementStopGradient()

None CDPL.ConfGen.ConformerGeneratorSettings.setRefinementStopGradient ( float  tol)
Parameters
tol

◆ getRefinementTolerance()

float CDPL.ConfGen.ConformerGeneratorSettings.getRefinementTolerance ( )
Returns

◆ setMaxNumSampledConformers()

None CDPL.ConfGen.ConformerGeneratorSettings.setMaxNumSampledConformers ( int  max_num)
Parameters
max_num

◆ getMaxNumSampledConformers()

int CDPL.ConfGen.ConformerGeneratorSettings.getMaxNumSampledConformers ( )
Returns

◆ setConvergenceCheckCycleSize()

None CDPL.ConfGen.ConformerGeneratorSettings.setConvergenceCheckCycleSize ( int  size)
Parameters
size

◆ getConvergenceCheckCycleSize()

int CDPL.ConfGen.ConformerGeneratorSettings.getConvergenceCheckCycleSize ( )
Returns

◆ setMacrocycleRotorBondCountThreshold()

None CDPL.ConfGen.ConformerGeneratorSettings.setMacrocycleRotorBondCountThreshold ( int  max_size)
Parameters
max_size

◆ getMacrocycleRotorBondCountThreshold()

int CDPL.ConfGen.ConformerGeneratorSettings.getMacrocycleRotorBondCountThreshold ( )
Returns

◆ getFragmentBuildSettings()

FragmentConformerGeneratorSettings CDPL.ConfGen.ConformerGeneratorSettings.getFragmentBuildSettings ( )
Returns
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