binding_affinity / dude_combine.py
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add dude processing scripts
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import dask.dataframe as dd
if __name__ == '__main__':
import glob
filenames = glob.glob('DUDE/all/*/ligands.parquet')
ddf = dd.read_parquet(filenames)
df = ddf.compute()
df.to_parquet('data/dude.parquet')