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rdk / p2rank

P2Rank: Protein-ligand binding site prediction tool based on machine learning. Stand-alone command line program / Java library for predicting ligand binding pockets from protein structure.
https://rdk.github.io/p2rank/
MIT License
242 stars 34 forks source link

Spearmint and Python 3 #19

Closed skodapetr closed 3 years ago

skodapetr commented 4 years ago

As the end of Python 2 support, have you tested Spearmint with Python 3? Spearmint's repository (from 2016) operates (in readme.md) with Python 2.7.

rdk commented 3 years ago

It doesn't look like Spearmint is ever going to be updated for Python 3, but I have integrated alternative optimizer https://github.com/josejimenezluna/pyGPGO which runs on Python 3 (see https://github.com/rdk/p2rank/blob/develop/misc/tutorials/hyperparameter-optimization-tutorial.md#optimization-with-pygpgo). Implemented on develop branch and will be released in 2.4 .