rxnutils.chem.features package

Submodules

rxnutils.chem.features.rxnfp_runner module

Module containing script to calculate RXNFP for a set of reactions

rxnutils.chem.features.rxnfp_runner.main(input_args=None)

Function for command-line tool

Parameters:

input_args (Sequence[str] | None)

Return type:

None

rxnutils.chem.features.sc_score module

Module containing the implementation of the SC-score model for synthetic complexity scoring.

class rxnutils.chem.features.sc_score.SCScore(model_path, fingerprint_length=1024, fingerprint_radius=2)

Bases: object

Encapsulation of the SCScore model

Re-write of the SCScorer from the scscorer package using ONNX

The predictions of the score is made with a sanitized instance of an RDKit molecule

mol = Chem.MolFromSmiles(CCC)
scscorer = SCScorer("path_to_model")
score = scscorer(mol)
Parameters:

  • model_path (str) – the filename of the model weights and biases

  • fingerprint_length (int) – the number of bits in the fingerprint

  • fingerprint_radius (int) – the radius of the fingerprint

Module contents