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dockonsurf / modules / screening.py @ f3d1e601

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# Date Auteur Commentaire
f3d1e601 11/06/2020 19:13 Carles Marti

Designed structure of screening.py

05464650 08/06/2020 19:33 Carles Marti

Corrected the extraction of MOI from a list of mol objects. For the plotting of graphs in clustering.py renamed boolean var debug to plot and added a check-backup on the plot file. Removed useless chunk on isolated.py.

af3e2441 08/06/2020 18:07 Carles Marti

Changed the import statement of internal libraries. Added logging to utilities.py

e07c09eb 07/06/2020 20:43 Carles Marti

Carry out the screening of adsorbate coordinates on a surface

4614bb6a 25/04/2020 11:26 Carles Marti

Created a module for each stage of DockOnSurf and started developing the isolated one