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Dear Kexin Huang,
This is an amazing work. Thank you for making the DTI prediction more easier for both scientists and engineers.
I tried to run the Tutorial_1_DTI_Prediction but it gives me er…
pykao updated
3 years ago
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I am novice in DTI research. I want to know how to get : an array of drug's SMILES strings (d), an array of target protein's amino acid sequence (t) . In order to learn "Tutorial_1_DTI_Prediction"
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Hi,
I've been trying to run this code on jupyter notebook, and it fails downloading the pretrained models.
I've found the download urls for the DTI models from the newly updated DeepPurpose, but I…
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I got this error when I ran "MPNN_AAC_Kiba.ipynb"
RuntimeError: CUDA error: device-side assert triggered
It happened again when I ran "case-study-II-Virtual-Screening-for-BindingDB-IC50.ipynb"
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You have another DTI repo called MolTrans. I think you didn't include this model in this toolkit, am I right? If not, what is the difference between DTI model of MolTrans and other models in this repo…
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When I tried your DEMO "oneliner-3CLpro-finetuning-AID1706.ipynb", I got
FileNotFoundError: [Errno 2] No such file or directory: './save_folder/pretrained_models/DeepPurpose_BindingDB/model_MPNN_CN…
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I got `ValueError: Found unknown categories ['@'] in column 0 during transform` when I called `model.predict(test_df)`
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Greetings sir,
I want to use DeepPurpose for Virtual screening using drugs downloaded from databases with a certain protein.
Can you give me information on how to do this? such as the preparati…
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I used repurpose and virtual_screening functions from oneliner.py. the drugs and the protein were the same in the two cases and I used the pretrained models, however, the results were different.
w…