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XuhanLiu / DrugEx

Deep learning toolkit for Drug Design with Pareto-based Multi-Objective optimization in Polypharmacology
MIT License
189 stars 66 forks source link

miss file /data/chembl_voc.txt #16

Closed ChengchengGutenTag closed 2 years ago

ChengchengGutenTag commented 2 years ago

Hi, great work! I may want to try it on my datasets. But it returned the error that "FileNotFoundError: [Errno 2] No such file or directory: 'data/chembl_voc.txt'." Could you please enclose this file? Thank you very much in advance!

martin-sicho commented 2 years ago

Hi @annie20220104, I am not sure which model you are trying to train/use, but you can find the files in our fork here, which is still work in progress, but adds command line interface and other goodies in the future :)

EDIT: Now I see the files are actually here as well (just the name is maybe different?): https://github.com/XuhanLiu/DrugEx/blob/master/data/voc_smiles.txt

ChengchengGutenTag commented 2 years ago

Thank you very much @martin-sicho for your kind and quick reply! It seems that somehow the file names in my local folder has a different name from the original names. I can run the code with no problems now. Many thanks!

XuhanLiu commented 2 years ago

Thanks for reminding me of this bugs. I have changed it from "chembl_voc.txt" to "voc_smiles.txt".