TRY-UNI-714a760b-6

In the placement of a user submitted compound an issue occurs sometimes, wherein the code gets confused. TRY-UNI-714a760b-6 is such a case.

victor = MProVictor.from_hit_codes(smiles='Cc1ccncc1NC(=O)Cc1cccc(Cl)c1',
                                           hit_codes=['x0107','x0434','x0678','x0995','x1382'],
                                           long_name='TRY-UNI-714a760b-6')
actual = MProVictor.get_mol('x2646')
victor.make_pse(extra_mols=[actual])
rmsd = victor.validate(reference_mol=actual)

The human chose

  • the methylpyridine off x0107

  • the benzene-pyridine off x0434, but wanted an amide not a ureido

  • the link between the rings as amide x0678

  • x0995 is a red herring (this is a big problem with the postera dataset see covid.md)

  • benzene with a chroride from x1382

TRY-UNI-714a760b-6.png

The only way to resolve it is to run it strict on the discard (which increases the strikes of Unmerge to 20).

Victor.monster_throw_on_discard = True
victor = MProVictor.from_hit_codes(smiles='Cc1ccncc1NC(=O)Cc1cccc(Cl)c1',
                                   #hit_codes=['x0107','x0434','x0678','x0995','x1382'],
                                   hit_codes=['x0107' ,'x0434', 'x1382'],
                                   long_name='TRY-UNI-714a760b-6')

This works. However, it required a human to chuck out the red herring.