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dockonsurf / modules @ 8ab593ee

Nom Taille
dos_input.py 11,12 ko
read_coords.py 1000 octet
xyz2mol.py 21,01 ko

Dernières révisions

# Date Auteur Commentaire
8ab593ee 07/04/2020 21:01 Carles Marti

Implemented the read coordinates module working to read xyz and mol files and obtain rdkit and ase objects to work with
a02c931d 07/04/2020 20:40 Carles Marti

Added error handling functionality to input str2lst function
ec35a9b4 07/04/2020 15:19 Carles Marti

Refactoring code by creating modules directory and moving dos_input.py into it.
bf219e2b 01/04/2020 16:47 Carles Marti

Start v2 from scratch
3ba3c134 21/01/2020 15:14 Carles Marti

In the case of launching dockOnSurf.sh with the only-refinement flag and that an analyse / relaunched_calculation directories already exists, the user is asked whether to delete or not these directories before the script puts itself to run in background; Solves #2729
aa4d21b6 20/01/2020 14:43 Carles Marti

Merge branch 'master' of http://forge.cbp.ens-lyon.fr/git/dockonsurf
2137c2de 20/01/2020 14:42 Carles Marti

Now modules/fe_change.sh works even if the surface file ends with blank lines; fixes #2727
e75a54af 16/01/2020 11:32 Carles Marti

Removed the possibility to remove hydrogens from the RMSD check. Changed also the RMSD check to not include atom permutations. This should speed up the RMSD check process, while distinguishing different H spatial position when important like hydrogen bond formation
088cfdb3 07/01/2020 16:09 Carles Marti

Added the possibility to control the rmsd threshold in the check of different conformers
afd5ca03 06/01/2020 16:58 Carles Marti

Added the possibility to remove hydrogens during the calculation of RMSD of generated structures

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