rxnutils.routes.chemformer_feasibility package

Submodules

rxnutils.routes.chemformer_feasibility.model_interface module

This module contains an interface for calculating reaction feasibility with a REST API to a Chemformer model or output from batch predictions

class rxnutils.routes.chemformer_feasibility.model_interface.ChemformerReactionFeasibilityCalculator(api_url)

Bases: object

Interface to the Chemformer API to calculate forward feasibility

Once instantiated, the calculator can be called as a function to calculate feasibilities of a set of reactions

scores = calculator(list_of_smiles)

the return value is a dictionary mapping reaction SMILES to the calculated feasibility.

Parameters:

api_url (str) – the URL to the REST API

load_batch_output(data)

Given an output from the predict function of the chemformer package, and an additional column called reactants this will update the cache with those predictions.

Parameters:

data (DataFrame) – the batch output

rxnutils.routes.chemformer_feasibility.scoring module

Scoring function for feasibility using Chemformer model

rxnutils.routes.chemformer_feasibility.scoring.reaction_feasibility_score(route, feasibility_calculator, use_reactant_heuristics=True)

A scorer that uses the Chemformer API to calculate the feasibility of each reaction and then combine it into a route score.

Parameters:

  • route (SynthesisRoute) – the route to score

  • feasibility_calculator (ChemformerReactionFeasibilityCalculator) – the interface to the Chemformer API

  • use_reactant_heuristics (bool) – if True, will augment the calculations with heuristics for reactant reactions

Returns:

the computed score

Return type:

float

Module contents