Avoid importing tf_routes #118
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JohannesKarwou
commented
Dec 8, 2023
transformato/mutate.py
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| @@ -526,49 +526,236 @@ def _match_terminal_dummy_atoms_between_common_cores( | |||
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| return (lj_default_cc1, lj_default_cc2) | |||
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| @staticmethod | |||
| def _calculate_order_of_LJ_mutations( | |||
| def change_route_cycles(route, cycledict, degreedict, weightdict, G): | |||
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I suggest that we put all these functions into a file that we call e.g. rdkit_functions or something like this.
…ormato into avoid_importing_tf_routes
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We can copy the functions necessary from
tf_routesdircetly to transformato