cddleiden/pcmol

Multi-target de novo molecular generator conditioned on AlphaFold's latent protein embeddings.

pcmol's Issues

Missing Training files

Hi,

I am tyring to test my installation by running python pcmol/generate.py --target P21918

However, when I run this it errors stating:

FileNotFoundError: [Errno 2] No such file or directory: 'data/training/final_dataset/voc_smiles.txt'

I found a copy of this file from this repo https://github.com/XuhanLiu/DrugEx/blob/master/data/voc_smiles.txt

Upon re-running python pcmol/generate.py --target P21918 - another error is found:

FileNotFoundError: [Errno 2] No such file or directory: 'data/training/final_dataset/train.tsv'

Would you be able to provide the missing files?

Many thanks