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Chemical Data Processing Library Python API - Version 1.4.0
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Chemical Data Processing Library Python API - Version 1.4.0
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Bundle of configuration parameters for systematic conformer enumeration via class ConfGen.TorsionDriver. More...
Inheritance diagram for CDPL.ConfGen.TorsionDriverSettings:Public Member Functions | |
| None | __init__ () |
Constructs the TorsionDriverSettings instance with default configuration parameter values. | |
| None | __init__ (TorsionDriverSettings settings) |
Initializes a copy of the TorsionDriverSettings instance settings. More... | |
| int | getObjectID () |
| Returns the numeric identifier (ID) of the wrapped C++ class instance. More... | |
| TorsionDriverSettings | assign (TorsionDriverSettings settings) |
Replaces the current state of self with a copy of the state of the TorsionDriverSettings instance settings. More... | |
| None | sampleHeteroAtomHydrogens (bool sample) |
| Specifies whether torsions of heteroatom hydrogen rotors shall be sampled. More... | |
| bool | sampleHeteroAtomHydrogens () |
| Tells whether torsions of heteroatom hydrogen rotors are sampled. More... | |
| None | sampleAngleToleranceRanges (bool sample) |
| Specifies whether additional torsion samples within the tolerance ranges defined by the torsion library entries shall be generated. More... | |
| bool | sampleAngleToleranceRanges () |
| Tells whether tolerance-range sampling is enabled. More... | |
| None | orderByEnergy (bool order) |
| Specifies whether the generated conformers shall be sorted by ascending energy. More... | |
| bool | orderByEnergy () |
| Tells whether the generated conformers are sorted by ascending energy. More... | |
| None | setEnergyWindow (float win_size) |
| Sets the energy window size (in kcal/mol) above the found global minimum within which conformers are kept. More... | |
| float | getEnergyWindow () |
| Returns the configured energy window size. More... | |
| None | setMaxPoolSize (int max_size) |
| Sets the maximum number of conformers to keep in the internal candidate pool. More... | |
| int | getMaxPoolSize () |
| Returns the maximum number of conformers kept in the internal candidate pool. More... | |
| None | setForceFieldType (int type) |
| Sets the force field type used to score the generated conformers. More... | |
| int | getForceFieldType () |
| Returns the force field type used to score the generated conformers. More... | |
| None | strictForceFieldParameterization (bool strict) |
| Specifies whether strict MMFF94 parameterization is required. More... | |
| bool | strictForceFieldParameterization () |
| Tells whether strict MMFF94 parameterization is required. More... | |
| None | setDielectricConstant (float de_const) |
| Sets the dielectric constant used by the MMFF94 electrostatic interactions. More... | |
| float | getDielectricConstant () |
| Returns the dielectric constant used by the MMFF94 electrostatic interactions. More... | |
| None | setDistanceExponent (float dist_expo) |
| float | getDistanceExponent () |
| Returns the exponent of the MMFF94 distance-dependent electrostatic term. More... | |
Static Public Attributes | |
| DEFAULT = _HIDDEN_VALUE_ | |
| A static instance providing configuration parameter default values. | |
Properties | |
| objectID = property(getObjectID) | |
| sampleHetAtomHydrogens = property(sampleHeteroAtomHydrogens, sampleHeteroAtomHydrogens) | |
| sampleAngleTolRanges = property(sampleAngleToleranceRanges, sampleAngleToleranceRanges) | |
| forceFieldType = property(getForceFieldType, setForceFieldType) | |
| strictForceFieldParam = property(strictForceFieldParameterization, strictForceFieldParameterization) | |
| dielectricConstant = property(getDielectricConstant, setDielectricConstant) | |
| distanceExponent = property(getDistanceExponent, setDistanceExponent) | |
| energyOrdered = property(orderByEnergy, orderByEnergy) | |
| energyWindow = property(getEnergyWindow, setEnergyWindow) | |
| maxPoolSize = property(getMaxPoolSize, setMaxPoolSize) | |
Bundle of configuration parameters for systematic conformer enumeration via class ConfGen.TorsionDriver.
| None CDPL.ConfGen.TorsionDriverSettings.__init__ | ( | TorsionDriverSettings | settings | ) |
Initializes a copy of the TorsionDriverSettings instance settings.
| settings | The TorsionDriverSettings instance to copy. |
| int CDPL.ConfGen.TorsionDriverSettings.getObjectID | ( | ) |
Returns the numeric identifier (ID) of the wrapped C++ class instance.
Different Python TorsionDriverSettings 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 TorsionDriverSettings 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().
| TorsionDriverSettings CDPL.ConfGen.TorsionDriverSettings.assign | ( | TorsionDriverSettings | settings | ) |
Replaces the current state of self with a copy of the state of the TorsionDriverSettings instance settings.
| settings | The TorsionDriverSettings instance to copy. |
| None CDPL.ConfGen.TorsionDriverSettings.sampleHeteroAtomHydrogens | ( | bool | sample | ) |
Specifies whether torsions of heteroatom hydrogen rotors shall be sampled.
| sample | If True, such torsions are sampled. |
| bool CDPL.ConfGen.TorsionDriverSettings.sampleHeteroAtomHydrogens | ( | ) |
Tells whether torsions of heteroatom hydrogen rotors are sampled.
True if sampling is enabled, and False otherwise. | None CDPL.ConfGen.TorsionDriverSettings.sampleAngleToleranceRanges | ( | bool | sample | ) |
Specifies whether additional torsion samples within the tolerance ranges defined by the torsion library entries shall be generated.
| sample | If True, tolerance-range sampling is enabled. |
| bool CDPL.ConfGen.TorsionDriverSettings.sampleAngleToleranceRanges | ( | ) |
Tells whether tolerance-range sampling is enabled.
True if tolerance-range sampling is enabled, and False otherwise. | None CDPL.ConfGen.TorsionDriverSettings.orderByEnergy | ( | bool | order | ) |
Specifies whether the generated conformers shall be sorted by ascending energy.
| order | If True, the output conformers are sorted by energy. |
| bool CDPL.ConfGen.TorsionDriverSettings.orderByEnergy | ( | ) |
Tells whether the generated conformers are sorted by ascending energy.
True if conformer energy ordering is enabled, and False otherwise. | None CDPL.ConfGen.TorsionDriverSettings.setEnergyWindow | ( | float | win_size | ) |
Sets the energy window size (in kcal/mol) above the found global minimum within which conformers are kept.
| win_size | The new energy window size in kcal/mol. |
| float CDPL.ConfGen.TorsionDriverSettings.getEnergyWindow | ( | ) |
Returns the configured energy window size.
| None CDPL.ConfGen.TorsionDriverSettings.setMaxPoolSize | ( | int | max_size | ) |
Sets the maximum number of conformers to keep in the internal candidate pool.
| max_size | The new maximum pool size. |
| int CDPL.ConfGen.TorsionDriverSettings.getMaxPoolSize | ( | ) |
Returns the maximum number of conformers kept in the internal candidate pool.
| None CDPL.ConfGen.TorsionDriverSettings.setForceFieldType | ( | int | type | ) |
Sets the force field type used to score the generated conformers.
| type | One of the ConfGen.ForceFieldType values. |
| int CDPL.ConfGen.TorsionDriverSettings.getForceFieldType | ( | ) |
Returns the force field type used to score the generated conformers.
| None CDPL.ConfGen.TorsionDriverSettings.strictForceFieldParameterization | ( | bool | strict | ) |
Specifies whether strict MMFF94 parameterization is required.
| strict | If True, missing/ambiguous parameters cause a failure. Otherwise, in case of parameterization problems, suitable fallback parameters will be used. |
| bool CDPL.ConfGen.TorsionDriverSettings.strictForceFieldParameterization | ( | ) |
Tells whether strict MMFF94 parameterization is required.
True if strict parameterization is required, and False otherwise. | None CDPL.ConfGen.TorsionDriverSettings.setDielectricConstant | ( | float | de_const | ) |
Sets the dielectric constant used by the MMFF94 electrostatic interactions.
| de_const | The new dielectric constant. |
| float CDPL.ConfGen.TorsionDriverSettings.getDielectricConstant | ( | ) |
Returns the dielectric constant used by the MMFF94 electrostatic interactions.
| None CDPL.ConfGen.TorsionDriverSettings.setDistanceExponent | ( | float | dist_expo | ) |
| dist_expo |
| float CDPL.ConfGen.TorsionDriverSettings.getDistanceExponent | ( | ) |
Returns the exponent of the MMFF94 distance-dependent electrostatic term.
1.9.1