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dockonsurf @ feff0e96

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  examples
  modules
  tests
.gitignore 40 octet
README.md 0 octet
__init__.py 0 octet
dockonsurf.py 1,2 ko
requirements.txt 167 octet
setup.py 783 octet

Dernières révisions

# Date Auteur Commentaire
feff0e96 27/11/2020 17:38 Carles Martí

Added blank line at the end of requirements.txt.
ae097639 27/11/2020 17:29 Carles Martí

get_atom_coords now works on single sites and not on lists of sites-
dbef6e98 27/11/2020 17:19 Carles Martí

Read directories in human order.
bf33f563 27/11/2020 16:45 Carles Martí

Change how warnings are caught in log file to allow reformatting its message to be prettier.
07bba5bb 27/11/2020 13:52 Carles Martí

Log exceptions.
2320aec0 27/11/2020 13:50 Carles Martí

Added info message at start of DockOnSurf execution.
20c0887a 26/11/2020 19:32 Carles Martí

Daemonization of dockonsurf.py.
a5d76bfb 26/11/2020 18:03 Carles Martí

Coorected bug when reading cell from molec_file/surf_file.
25e7e44b 26/11/2020 16:45 Carles Martí

Centering molecule in the simulation cell to avoid problems at the screening stage.
30e34792 26/11/2020 11:24 Carles Martí

Corrected bug: exception not raised when atom type of h_acceptor is not a known atom type.

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