Missing lower bound in normalize_electrostatics

LPDI-EPFL / masif

MaSIF- Molecular surface interaction fingerprints. Geometric deep learning to decipher patterns in molecular surfaces.

Apache License 2.0

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Missing lower bound in normalize_electrostatics #20

Closed vsomnath closed 3 years ago

vsomnath commented 3 years ago

Hi,

Thank you for this great repository, it has been very useful so far. Working with it, I noticed an issue as highlighted below in the following function:

https://github.com/LPDI-EPFL/masif/blob/0657ec97cf9a0162988e172d08376f459f0f8689/source/masif_modules/read_data_from_surface.py#L251

The electrostatics are upper-bounded to 3, but not lower-bounded to -3. I don't think this was intentional.

pablogainza commented 3 years ago

Dear vsomnath,

Sorry for the late reply!

Indeed this is a bug! I think the impact shouldn't be too large, because the magnitude of the values was already decreased by a factor of 10, but I will retrain just in case to see if it changes a lot.

Thank you very much!!