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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Enhancement: Varying pH for predicting patches #68

Open TommiAnna opened 9 months ago

TommiAnna commented 9 months ago

Hello. Can the pH that the patches are rendered at / interactions predicted be varied? I am assuming that the patches are rendered at pH 7 and interactions predicted. Can you clarify this or guide if pH differences can be implemented? I am guessing PDB2PQR/APBS (https://www.poissonboltzmann.org/) could be a plugin prior to running the prediction? Thanks!