Separating the coordinates for each cluster in DBSCAN using python - python-3.x

Question

Below scripts gives me the coordinates of each cluster in separate txt files. But i want to edit the content of the file as below
usually the coordinates will get printed as follows
0.64 0.30 0.29
0.27 0.24 0.92
0.34 0.62 0.92
0.05 0.48 0.60
0.26 0.77 0.62
0.15 0.23 0.14
0.35 0.26 0.64
But i need it to get printed as Below with all these integers, letters and words for each line.
HETATM 1 O HOH 1 W 0.64 0.30 0.29 1.00 43.38
HETATM 2 O HOH 2 W 0.27 0.24 0.92 1.00 43.38
HETATM 3 O HOH 3 W 0.34 0.62 0.92 1.00 43.38
HETATM 4 O HOH 4 W 0.05 0.48 0.60 1.00 43.38
HETATM 5 O HOH 5 W 0.15 0.23 0.14 1.00 43.38
HETATM 6 O HOH 6 W 0.15 0.23 0.14 1.00 43.38
HETATM 7 O HOH 7 W 0.15 0.23 0.14 1.00 43.38
HETATM 8 O HOH 8 W 0.15 0.23 0.14 1.00 43.38
HETATM 9 O HOH 9 W 0.15 0.23 0.14 1.00 43.38
HETATM 10 O HOH 10 W 0.15 0.23 0.14 1.00 43.38
This is like the format of pdb files (.pdb) for proteins
Does anybody knows how to do this?
Below is my script
from sklearn.cluster import DBSCAN
import numpy as np
data = np.random.rand(500,3)
db = DBSCAN(eps=0.12, min_samples=1).fit(data)
labels = db.labels_
from collections import Counter
Counter(labels)
from collections import defaultdict
clusters = defaultdict(list)
for i,c in enumerate(db.labels_):
clusters[c].append(data[i])
for k,v in clusters.items():
np.savetxt('cluster{}.txt'.format(k), v, delimiter=",", fmt="%1.2f %1.2f %1.2f")

Answer 1

You can modify the two for loops this way:
for i,c in enumerate(db.labels_):
l = np.concatenate([['HETATM {}'.format(i), 'O HOH {} W'.format(i)],data[i],[1.00, 43.38]], axis=0)
clusters[c].append(l)
for k,v in clusters.items():
np.savetxt('cluster{}.txt'.format(k), v, delimiter=",", fmt='%s')
and you get the number of the sample in your dataset, for example:
HETATM 2,O HOH 2 W,0.27035681984544035,0.25141288216432167,0.44097961252275675,1.0,43.38
HETATM 21,O HOH 21 W,0.2905981520836243,0.2680383230921106,0.47545544921372906,1.0,43.38