import cando as cnd

cm = 'drugbank-v2.3-manuscript.tsv'
im = '/home/wmangion/cando/v2.2.1/covid19/covid19-actives-gh-10uM.tsv'
mat = '/home/zmfalls/Documents/cando/v2.2/matrices/v2.2.1/rd_ecfp4-homo_sapien_coach-int_vect-dice-percentile75.0_p0.0-dCxP.tsv'

cando = cnd.CANDO(cm, im, matrix=mat, dist_metric='cosine', ncpus=4)
cando.canpredict_compounds('MESH:COV', n=10, topX=104, cmpd_set='approved', keep_associated=True, save='5.18.20.similarity.txt')