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Use fit_model for large-scale screening
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