Input Data¶

The package accepts a main dataframe plus, for one backend, an optional triples dataframe.

Main dataframe¶

Always required:

endpoint column selected by y_col

Optional but commonly used:

mol_id
SMILES column
fingerprint column
embedding column

Backend-specific requirements¶

`rdkit_morgan_tanimoto`¶

Requires either:

a SMILES column
or a fingerprint column

`embedding_cosine`¶

Requires:

an embedding column containing vector-like values

`nams_triples_import`¶

Requires:

the main dataframe
a triples dataframe or CSV with pairwise similarity rows

Label semantics¶

The package thresholds y_col into binary labels using:

label_threshold
label_direction

For already-binary endpoints, a threshold such as 0.5 with label_direction="ge" preserves the existing 0/1 semantics.