Reduce versus Open Babel for Protonation

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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Closed giavaneerspublicprojects closed 3 years ago

giavaneerspublicprojects commented 3 years ago

I'm curious to know why Reduce was chosen over Open Babel for protonation. Would Open Babel work as well?

pablogainza commented 3 years ago

I think it should work - the main challenge is the naming conventions which I'm not sure if they could break the code somewhere.

But there wasn't any particular reason other than the fact that I use reduce.