aim2dat.ml.metrics

Metrics to be used with scikit-learn models.

Module Contents

Functions

ffprint_cosine(fprint1, fprint2)

Cosine distance between two F-Fingerprints as defined in: doi:10.1063/1.3079326.
aim2dat.ml.metrics.ffprint_cosine(fprint1, fprint2)[source]

Cosine distance between two F-Fingerprints as defined in: doi:10.1063/1.3079326.

To be used in combination with StructureFFPrintTransformer. The attribute add_header needs to be set to True.

Parameters:

  • fprint1 (numpy.array) – F-Fingerprint.

  • fprint2 (numpy.array) – F-Fingerprint.

Returns:

float – Cosine distance.