Closed Davegdd closed 1 year ago
can you bring X_drug and y to see if X_drug is the list of SMILES and y the list of labels?
This is the file I'm using. H5N1_dataset_bioarray_small.txt
I got it to work by doing:
y, X_drugs = dataset.read_file_compound_property(PATH)
y = y.astype(float)
So it seems there were two issues: it was extracting x as y and viceversa; and it was getting the labels as strings and not floats. Not sure if I was doing something wrong.
Thanks! can the demo code work in your end? https://github.com/kexinhuang12345/DeepPurpose/blob/master/DEMO/load_data_tutorial.ipynb
The data processing demo code seems to work, thanks.
Hello and thanks a lot for this wonderful software.
I'm trying to perform drug property prediction using exactly the same code as in Case Study 1(b) but with my own data in format:
Drug1_SMILES Score/Label Drug2_SMILES Score/Label ...
and using:
but keep getting the following error:
If instead of the abovementioned format I use: Score SMILES, it does recognize and properly encodes all drugs but I still get the TypeError: can't convert ... etc
So not sure if there is any issue with the format. Thanks for any help.