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XuhanLiu / DrugEx

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

Zinc models #14

Open mahatibharadwaj opened 2 years ago

mahatibharadwaj commented 2 years ago

Is it possible for you to provide the already trained models on zinc/chembl? The pretraining on zinc dataset is time consuming hence I would like to use the model if it is already available. Thanks

martin-sicho commented 2 years ago

Hi @mahatibharadwaj, I think @XuhanLiu might have an updated version somewhere and can tell you more, but I also have some pretrained models in the GenUI app (GUI for molecular generators). You can find them in this folder: https://github.com/martin-sicho/genui/tree/master/src/genui/generators/extensions/genuidrugex/genuimodels/default_models (but note that these were developed to work with DrugEx 1.0 so they might not be compatible with the version you want to use).

mahatibharadwaj commented 2 years ago

@martin-sicho Thank you for sharing the link for pre-trained Zinc models. I could use them for DrugEx-v1. @XuhanLiu it will be helpful if you can provide the links for pre-trained Zinc and Chembl models that can be used in v2 and v3. Or please do let me know if we can use the same models that were provided by @martin-sicho in GenUI? Thanks

XuhanLiu commented 2 years ago

I am afraid that it is not possible to provide the model publicly because of it big size of model file. If you want it you can send email to me and then I could send it back to you.

Cheers