bendergroup / pidginv4 Goto Github PK

command:
$PV4/python sim_to_train.py -f anle.smi --organism homo -n 20 -b 0.1,1,10,100

output:
Calculating Near-Neighbors for anle.smi
Using 20 Cores
Predicting for organism : homo
Total Number of Classes : 0
Total Number of Query Molecules : 1

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Reference to this issue with sim_to_train.py
Need to put organism in exactly and with quotes e.g. --organism 'Homo sapiens' not 'homo'
Also need to put one option for -b e.g. -b 1 not 0.1,1,10,100
You also cannot specify your own custom filename

This is confusing because in predict.py you can use organism pseudonyms, have multiple -b options and have a custom filename, thus we should change the script to allow this.