adme-pred-py

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Add Martin 'A Bioavailability Score'

3

From the [paper](https://pubs.acs.org/doi/10.1021/jm0492002): > A Bioavailability Score, ABS, is formulated as the probability that a compound will have >10% bio-availability in rat or measurable Caco-2 permeability. ABS is 0.11 for...

ikmckenz

Add Cytochrome P450 inhibition ML model

10

SwissADME includes a Cytochrome P450 inhibition model in their output, their model has outputs for five specific enzymes. Their model is an SVM that gets 70-80% accuracy, so nothing too...

ikmckenz

Should be pretty easy to add basic testing to make sure basic functionality works after updates/changes/etc. Could also add TravisCI or GitHub Actions to automate.

ikmckenz

Change main run function to accept input from terminal

1

Should use argparse to take in a smiles string from the command line, and pass it through the "full report" function (which will be created in #9).

ikmckenz