CDDLeiden/DrugEx: DrugEx version 3.2.0

From v3.1.0 to v3.2.0

• fixes to SmilesExplorerNoFrag (wrong best state was saved and a TypeError while logging was eliminated, see !40)
• optimized how memory is used a little bit (!50)
• fix #55

• generated SMILES are now not reported in the logger of SmilesExplorerNoFrag (see !40), but should still be available to the supplied training monitor

• Training QSAR models is restructured (see !41), only CLI still environ.py, actually functionality moved to environment. As well as unittests added for this part of the code.

• Early stopping patience is now softcoded for all models and for reinforcement learning criteria was changed from ratio of desired molecules to the mean average score (see !46)

• add option to remove molecules with tokens not occuring in voc (in dataset.py), see !39.

• add grid search for DNN QSAR model (see !41)

• add bayes optimization for DNN QSAR model (see !42)

• add option to use different environment algorithms during RL

• add option to use selectivity window predictor for RL

• add option to specify chunk_size in the dataset.py script to control how data is supplied to parallel processes (bigger chunk size -> more memory used, but more efficient use of multiple CPUs, see !50)