Chemical Data Processing Library Python API - Version 1.1.1
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Classes | |
class | FragmentSettings |
Static Public Attributes | |
DEFAULT = _HIDDEN_VALUE_ | |
FAST = _HIDDEN_VALUE_ | |
THOROUGH = _HIDDEN_VALUE_ | |
None CDPL.ConfGen.FragmentConformerGeneratorSettings.__init__ | ( | FragmentConformerGeneratorSettings | settings | ) |
Initializes a copy of the FragmentConformerGeneratorSettings instance settings.
settings | The FragmentConformerGeneratorSettings instance to copy. |
int CDPL.ConfGen.FragmentConformerGeneratorSettings.getObjectID | ( | ) |
Returns the numeric identifier (ID) of the wrapped C++ class instance.
Different Python FragmentConformerGeneratorSettings 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 FragmentConformerGeneratorSettings 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()
.
FragmentConformerGeneratorSettings CDPL.ConfGen.FragmentConformerGeneratorSettings.assign | ( | FragmentConformerGeneratorSettings | settings | ) |
Replaces the current state of self with a copy of the state of the FragmentConformerGeneratorSettings instance settings.
settings | The FragmentConformerGeneratorSettings instance to copy. |
None CDPL.ConfGen.FragmentConformerGeneratorSettings.preserveInputBondingGeometries | ( | bool | preserve | ) |
preserve |
bool CDPL.ConfGen.FragmentConformerGeneratorSettings.preserveInputBondingGeometries | ( | ) |
None CDPL.ConfGen.FragmentConformerGeneratorSettings.setForceFieldType | ( | int | type | ) |
type |
int CDPL.ConfGen.FragmentConformerGeneratorSettings.getForceFieldType | ( | ) |
None CDPL.ConfGen.FragmentConformerGeneratorSettings.strictForceFieldParameterization | ( | bool | strict | ) |
strict |
bool CDPL.ConfGen.FragmentConformerGeneratorSettings.strictForceFieldParameterization | ( | ) |
None CDPL.ConfGen.FragmentConformerGeneratorSettings.setDielectricConstant | ( | float | de_const | ) |
de_const |
float CDPL.ConfGen.FragmentConformerGeneratorSettings.getDielectricConstant | ( | ) |
None CDPL.ConfGen.FragmentConformerGeneratorSettings.setDistanceExponent | ( | float | dist_expo | ) |
dist_expo |
float CDPL.ConfGen.FragmentConformerGeneratorSettings.getDistanceExponent | ( | ) |
None CDPL.ConfGen.FragmentConformerGeneratorSettings.setMaxNumRefinementIterations | ( | int | max_num | ) |
max_num |
int CDPL.ConfGen.FragmentConformerGeneratorSettings.getMaxNumRefinementIterations | ( | ) |
None CDPL.ConfGen.FragmentConformerGeneratorSettings.setRefinementStopGradient | ( | float | grad_norm | ) |
grad_norm |
float CDPL.ConfGen.FragmentConformerGeneratorSettings.getRefinementStopGradient | ( | ) |
None CDPL.ConfGen.FragmentConformerGeneratorSettings.setMacrocycleRotorBondCountThreshold | ( | int | max_size | ) |
max_size |
int CDPL.ConfGen.FragmentConformerGeneratorSettings.getMacrocycleRotorBondCountThreshold | ( | ) |
FragmentSettings CDPL.ConfGen.FragmentConformerGeneratorSettings.getChainSettings | ( | ) |
FragmentSettings CDPL.ConfGen.FragmentConformerGeneratorSettings.getMacrocycleSettings | ( | ) |
FragmentSettings CDPL.ConfGen.FragmentConformerGeneratorSettings.getSmallRingSystemSettings | ( | ) |
None CDPL.ConfGen.FragmentConformerGeneratorSettings.setSmallRingSystemSamplingFactor | ( | int | min_rmsd | ) |
min_rmsd |
int CDPL.ConfGen.FragmentConformerGeneratorSettings.getSmallRingSystemSamplingFactor | ( | ) |