example.txt

D:\python_file\molfps>python clusfps.py --sdf=13.sdf --out=1.sdf --algorithm=m --nclusts=4
fingerprint type: MACCS Keys
cluster algorithm: Murtagh
Murtagh method: Wards
Murtagh cluster number set: 4

sdf reading...
fingerprint calculating...
clustering...
done, output to 1.sdf
cluster1: [3, 6, 2, 10, 11, 7, 8, 9]
cluster2: [4, 5]
cluster3: [1, 12]
cluster4: [0]

D:\python_file\molfps>python clusfps.py --sdf=13.sdf --out=1.sdf --algorithm=b --cutoff=0.4
fingerprint type: MACCS Keys
cluster algorithm: Butina
cutoff(distThresh) : 0.4

sdf reading...
fingerprint calculating...
clustering...
done, output to 1.sdf
cluster1: (11, 2, 3, 4, 5, 6, 7, 8, 10)
cluster2: (12, 1)
cluster3: (9,)
cluster4: (0,)

D:\python_file\molfps>python clusfps.py --sdf=13.sdf --out=1.sdf --algorithm=b --cutoff=0.6 --fp=mo
fingerprint type: Morgan Fingerprints
radius: 2
cluster algorithm: Butina
cutoff(distThresh) : 0.6

sdf reading...
fingerprint calculating...
clustering...
done, output to 1.sdf
cluster1: (11, 10)
cluster2: (8, 7)
cluster3: (5, 4)
cluster4: (1, 0)
cluster5: (12,)
cluster6: (9,)
cluster7: (6,)
cluster8: (3,)
cluster9: (2,)