search

matchms / ms2deepscore

Deep learning similarity measure for comparing MS/MS spectra with respect to their chemical similarity
Apache License 2.0
48 stars 22 forks source link

Check for hardcoded parameters (potentially conflicts with settings) #193

Closed florian-huber closed 5 months ago

florian-huber commented 5 months ago

Some of our current functions (dev_pytorch branch) use hardcoded parameters which conflicts with our current settings collections.

--> calculate_tanimoto_scores_unique_inchikey always uses daylight + 2048 bits

florian-huber commented 5 months ago

Fixed with #192