Enhancement/faster score #63
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prcurran
reviewed
Oct 21, 2020
| @@ -1033,6 +1041,7 @@ def score_atoms_as_spheres(self, mol): | |||
| 'donor': ['acceptor', 'apolar'], | |||
| 'acceptor': ['donor', 'apolar']} | |||
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| # shrink again for speed | |||
| sub_grids = {p: g.shrink(mol_grids[p], g) | |||
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g.shrink_to_common is needed here
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