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License: MIT License
Training and prediction scripts for Chemprop models trained on ADMET datasets
License: MIT License
Hi Kyle,
Sorry to bother you again, but on my local installation the maximum number of molecules to predict in one run is set to 1000. How can I increase this number? Where is this limit defined?
Also, it would be very useful if one could include an ID column in a csv file to identify molecules in the results. Now you have rely on the smiles only as it seems (?)
Thanks/Evert
Hi Kyle,
Thanks for making this great tool available to the public. By default the web server uses port 5000, but is there a way to change this, as many web tools by default use this port. Where is this configured?
Much appreciated/Evert
Hello, for some compounds your tool predicts negative hepatocyte clearance values. From a practical standpoint that doesnt make much sense. So, should I just interpret these as 0 values (i.e. no clearance)?
...
Hello,when I run the inference.py, I get this problem. Can you help me solve the problem?
FileNotFoundError: [Errno 2] No such file or directory: '/home/xuhu/project/admet_ai/admet_ai/resources/data/reference_no_kd_ic50.csv'
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