pmapper icon indicating copy to clipboard operation
pmapper copied to clipboard

Use fit_model for large-scale screening

Open DrrDom opened this issue 1 year ago • 1 comments

Hello, I see this method to compare two molecules, can we use this to do large-scale screening? (I don't know what the load_from_feature_coords means and why the output is a tuple)

Pharmacophore match
Create a two-point pharmacophore model and match with a pharmacophore of a molecule (both pharmacophores should have identical binning steps)

q = P()
q.load_from_feature_coords([('a', (3.17, -0.23, 0.24)), ('D', (-2.51, -1.28, -1.14))])
p.fit_model(q)
Output

(0, 1)

Originally posted by @RJ-Li in https://github.com/DrrDom/pmapper/issues/5#issuecomment-2568600343

DrrDom avatar Jan 03 '25 10:01 DrrDom