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dockonsurf / modules / formats.py @ 0db30d07

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# Date Auteur Commentaire
439ce5f7 06/06/2020 18:31 Carles Marti

Allow to convert, to rdkit.Mol object, xyz files containing multiple geometries, taking into consideration only the last one.

4933cb8a 23/05/2020 19:14 Carles Marti

Changed the number of conformers for which to warn the user to be greater than 1 and not 0

9510666f 23/05/2020 18:36 Carles Marti

Added a warning when a mol object with more than one conformer is parsed to the rdkit_mol_to_ase_atoms function. Extended confs_to_mol_list documentation

f3004731 18/05/2020 21:42 Carles Marti

Moved confs_to_mol_list function from isolated.py to formats.py module and generalised the calculations functions to be able to work with no matter which kind of calculation

8d08beb4 11/05/2020 23:28 Carles Marti

Changed logging of formats.py from info to debug severity level.

b9551fc2 27/04/2020 20:49 Carles Marti

Disabled the removal of hydrogens when using rdkit sdl mol file reader. Now, rdkit mol object contain hydrogens explicitly.

89a980fc 27/04/2020 20:48 Carles Marti

Moved logger to a global variable

83f022c9 21/04/2020 15:37 Carles Marti

Changed the read_coords.py module name to formats.py which states more clearly the purpose of the module.