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dockonsurf / tests / test_isolated.py @ master

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# Date Auteur Commentaire
4670488d 31/07/2020 15:30 Carles Marti

Changed min_confs option name to pre_opt which accept a turn_false_answer, uff and mmff.

fff3aab1 07/06/2020 17:42 Carles Marti

Moved get_rmsd from isolated.py to clustering.py and changed its functionality, now it expects a list of mol objects instead of a single mol object with multiple conformers in it.

597fccf0 23/05/2020 18:44 Carles Marti

Deleted test_confs_to_mol_list as now it is in test_formats.py.

62576f52 03/05/2020 17:55 Carles Marti

mmff_opt_confs function allows to carry out single point energy calculations if max_iters is set to 0.

6609af5a 03/05/2020 11:55 Carles Marti

Implemented tests for the new functions

972a5231 28/04/2020 16:10 Carles Marti

Added tests for functions in isolated.py