chemicalchecker.core.signature_base

Signature base.

Each signature class inherit from this base class. They will have to implement the fit and predict methods.

At initialization this class enforce the signature internal directory organization:

• signature_path: the signature root (e.g.

  /root/full/A/A1/A1.001/sign2/)

• model_path ./models: where models learned at fit time are stored

• stats_path ./stats: where statistic are collected

• diags_path ./diags: where diagnostics are saved

Also implements the validate function, signature status, generic HPC functions, and provide functions to “move” in the CC (e.g. getting same signature for different space, different molset, CC instance, etc…).

Classes

BaseSignature

BaseSignature class.