rxn.onmt_models.prediction_collapser.PredictionCollapser
- class rxn.onmt_models.prediction_collapser.PredictionCollapser(collapse_inchi=True)[source]
Bases:
objectCollapse the predictions of an RXN-onmt model based on canonical representations of the predictions.
This is useful to remove predictions that are different in the raw string, but correspond to identical compounds.
- Parameters
collapse_inchi (
bool, default:True) –
- __init__(collapse_inchi=True)[source]
- Parameters
collapse_inchi (
bool, default:True) – whether to do the collapsing based on the InChI.
Methods
__init__([collapse_inchi])- type collapse_inchi
bool, default:True
collapse_predictions(predictions)- param predictions