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dockonsurf / modules @ fd33bfdb

Nom Taille
__init__.py 0 octet
clustering.py 6,57 ko
config_arg.py 426 octet
config_log.py 717 octet
dos_input.py 22,81 ko
formats.py 2,02 ko
isolated.py 8,69 ko
refinement.py 38 octet
screening.py 37 octet
xyz2mol.py 21,01 ko

Dernières révisions

# Date Auteur Commentaire
fd33bfdb 10/05/2020 23:29 Carles Marti

Implemented function to prepare the runs and reorganized the checks for using or not energy minima as conformers
75325cc3 10/05/2020 20:10 Carles Marti

Implemented clustering for Affinity matrices
54be2a9e 09/05/2020 08:53 Carles Marti

Moved adapt_format to be available in all module and catching an error on get_rmsd when its argument is not valid.
34a03ee1 03/05/2020 18:19 Carles Marti

Retrieve relevant magnitudes for clustering by calling the relative functions
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.
92924d24 03/05/2020 11:55 Carles Marti

Split the generation of conformers and computation of their rmsd in two different functions. Added new functions to obtain the conformers moment of inertia and to optimize them using MMFF force field.
9e83b5a1 01/05/2020 17:54 Carles Marti

Changes rms to rmsd of new files
a5c74494 01/05/2020 17:49 Carles Marti

Revert "Changed rmsd for rms"

This reverts commit 5571316d
b1f6e69d 28/04/2020 16:11 Carles Marti

Extended gen_confs documentation and incorporated the possibility to choose whether molecule conformers should be minimum energy conformers or not.
5c70d6c6 27/04/2020 20:55 Carles Marti

Changed the way RMS between two conformers gets calculated. Now the RMS is performed by not considering hydrogens bonded to carbons but it does consider hydrogens bonded to all other atoms or not bonded at all.

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