Fragment placer - #72
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dimonaks
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Jul 31, 2026
| n_trials: int, number of random poses generated for site | ||
| distance_range: tuple(float, float), minimum and maximum placement distances (Å) | ||
| between the host site and the fragment center | ||
| """ |
dimonaks
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Jul 31, 2026
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| class FragmentPlacer: | ||
| """ | ||
| Places an ionic or molecular fragment near a host molecule |
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сделать description по формату https://github.com/dimonaks/siman/wiki/Develop
dimonaks
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Jul 31, 2026
| self.n_trials = n_trials | ||
| self.distance_range = distance_range | ||
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| def place_fragment(self, host_file, fragment_file, fragment_charge, output=None, optimize=True): |
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Принимает на вход объекты Molecule и возвращает тоже Molecule
Можно использовать внутри
to_ase_atoms
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