acsd_analyzer

Class for performing a full ACSD analysis.

class ACSDAnalyzer(params: Parameters, data=None, use_pkl_checkpoints=False)[source]

Bases: DescriptorScoringOptimizer

Analyzer based on the ACSD analysis.

Mathematical details see here: doi.org/10.1088/2632-2153/ac9956

Parameters:

  • params (mala.common.parametes.Parameters) – Parameters used to create this hyperparameter optimizer.

  • descriptor_calculator (mala.descriptors.descriptor.Descriptor) – The descriptor calculator used for parsing/converting fingerprint data. If None, the descriptor calculator will be created by this object using the parameters provided. Default: None

  • target_calculator (mala.targets.target.Target) – Target calculator used for parsing/converting target data. If None, the target calculator will be created by this object using the parameters provided. Default: None