rdkit.ML.Descriptors.Descriptors.DescriptorCalculator

Package rdkit :: Package ML :: Package Descriptors :: Module Descriptors :: Class DescriptorCalculator |
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# Class DescriptorCalculator

source code

Known Subclasses:
  - MoleculeDescriptors.MolecularDescriptorCalculator
  - , CompoundDescriptors.CompoundDescriptorCalculator

    abstract base class for descriptor calculators

Instance Methods | [hide private]
ShowDescriptors(self) prints out a list of the descriptors | source code
GetDescriptorNames(self) returns a list of the names of the descriptors this calculator generates | source code
SaveState(self, fileName) Writes this calculator off to a file so that it can be easily loaded later | source code
CalcDescriptors(self, what, *args, **kwargs) | source code
__init__(self, *args, **kwargs) Constructor | source code

Method Details | [hide private]

### SaveState(self, fileName) | source code
    Writes this calculator off to a file so that it can be easily loaded later

    **Arguments**

      - fileName: the name of the file to be written