Open ryan-224 opened 4 years ago
Hi Ryan,
Sorry for the late answer, We updated the readme for the generation in the subdirectory cbas/ , you should find clear steps towards generating samples that optimize the Vina docking score for GSK3. You actually do not have to retrain the VAE as we provide a default trained model. As explained in the readme in cbas/ , you have to manually set the path to your VINA install in the code, and change the PDB file of the target.
Hope it helps,
Jacques
Hi,
Thanks for sharing your work. I would like to try training a model with the target other than drd3 and examine the results. Let's say gsk3.
What I need to do is downloading the mose dataset, changing the targets list in the train file, is there any extra stuff I need to prepare before proceeding to model training and enerating samples?
Thanks a lot! Ryan