Chemical Data Processing Library Python API - Version 1.1.1
|
Public Member Functions | |
None | __init__ (FragmentSettings settings) |
Initializes a copy of the FragmentSettings instance settings. More... | |
int | getObjectID () |
Returns the numeric identifier (ID) of the wrapped C++ class instance. More... | |
FragmentSettings | assign (FragmentSettings settings) |
Replaces the current state of self with a copy of the state of the FragmentSettings instance settings. More... | |
None | setMaxNumSampledConformers (int max_num) |
int | getMaxNumSampledConformers () |
None | setMinNumSampledConformers (int min_num) |
int | getMinNumSampledConformers () |
None | setTimeout (int mil_secs) |
int | getTimeout () |
None | setEnergyWindow (float win_size) |
float | getEnergyWindow () |
None | setMaxNumOutputConformers (int max_num) |
int | getMaxNumOutputConformers () |
None | setMinRMSD (float min_rmsd) |
float | getMinRMSD () |
Properties | |
objectID = property(getObjectID) | |
maxNumSampledConformers = property(getMaxNumSampledConformers, setMaxNumSampledConformers) | |
minNumSampledConformers = property(getMinNumSampledConformers, setMinNumSampledConformers) | |
timeout = property(getTimeout, setTimeout) | |
energyWindow = property(getEnergyWindow, setEnergyWindow) | |
maxNumOutputConformers = property(getMaxNumOutputConformers, setMaxNumOutputConformers) | |
minRMSD = property(getMinRMSD, setMinRMSD) | |
None CDPL.ConfGen.FragmentConformerGeneratorSettings.FragmentSettings.__init__ | ( | FragmentSettings | settings | ) |
Initializes a copy of the FragmentSettings instance settings.
settings | The FragmentSettings instance to copy. |
int CDPL.ConfGen.FragmentConformerGeneratorSettings.FragmentSettings.getObjectID | ( | ) |
Returns the numeric identifier (ID) of the wrapped C++ class instance.
Different Python FragmentSettings 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 FragmentSettings 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()
.
FragmentSettings CDPL.ConfGen.FragmentConformerGeneratorSettings.FragmentSettings.assign | ( | FragmentSettings | settings | ) |
Replaces the current state of self with a copy of the state of the FragmentSettings instance settings.
settings | The FragmentSettings instance to copy. |
None CDPL.ConfGen.FragmentConformerGeneratorSettings.FragmentSettings.setMaxNumSampledConformers | ( | int | max_num | ) |
max_num |
int CDPL.ConfGen.FragmentConformerGeneratorSettings.FragmentSettings.getMaxNumSampledConformers | ( | ) |
None CDPL.ConfGen.FragmentConformerGeneratorSettings.FragmentSettings.setMinNumSampledConformers | ( | int | min_num | ) |
min_num |
int CDPL.ConfGen.FragmentConformerGeneratorSettings.FragmentSettings.getMinNumSampledConformers | ( | ) |
None CDPL.ConfGen.FragmentConformerGeneratorSettings.FragmentSettings.setTimeout | ( | int | mil_secs | ) |
mil_secs |
int CDPL.ConfGen.FragmentConformerGeneratorSettings.FragmentSettings.getTimeout | ( | ) |
None CDPL.ConfGen.FragmentConformerGeneratorSettings.FragmentSettings.setEnergyWindow | ( | float | win_size | ) |
win_size |
float CDPL.ConfGen.FragmentConformerGeneratorSettings.FragmentSettings.getEnergyWindow | ( | ) |
None CDPL.ConfGen.FragmentConformerGeneratorSettings.FragmentSettings.setMaxNumOutputConformers | ( | int | max_num | ) |
max_num |
int CDPL.ConfGen.FragmentConformerGeneratorSettings.FragmentSettings.getMaxNumOutputConformers | ( | ) |
None CDPL.ConfGen.FragmentConformerGeneratorSettings.FragmentSettings.setMinRMSD | ( | float | min_rmsd | ) |
min_rmsd |
float CDPL.ConfGen.FragmentConformerGeneratorSettings.FragmentSettings.getMinRMSD | ( | ) |