Hw to actually run MolScore?

[morgancthomas]

Hw to actually run MolScore?

[MorganCThomas]

Hi Evert,
MolScore itself doesn't conduct any de novo molecule generation, it is designed to be used in conjunction with a generative model. So in short, yes a list of SMILES needs to be provided.

However, I have a baseline generative model already integrated with MolScore. I suggest following the installation instructions however you can skip the creation of a new environment i.e. from the molscore environment just follow the third command of the installation instructions to install SMILES-RNN into the environment.

You will first need to train a prior using a list of SMILES (train_prior.py), then run reinforcement learning (reinforcement_learning.py) and provide a molscore config to specify tasks should you wish.

I will endeavour to add a tutorial ASAP.