import cando as cnd


cm = 'data/drugbank-v2.1-manuscript.tsv'
imw = 'data/indications-v2.1-coronavirus_actives.tsv'
mat = 'data/rd_ecfp10-wuhan_coach-int_vect-dice-pscoreXpercentile.tsv'

cando = cnd.CANDO(cm, imw, matrix=mat)

for c in cando.compounds:
    if not len(c.indications):
        c.status = 'other'

cando.canpredict_denovo(threshold=0.9, topX=151, ind_id='MESH:DOOOOOO', cmpd_set='approved',
                        consensus=False, save='3.5.20.denovo.txt')