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dockonsurf @ c360028f

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  examples
  modules
  tests
.gitignore 40 octet
README.md 0 octet
__init__.py 0 octet
dockonsurf.py 768 octet
requirements.txt 124 octet
setup.py 783 octet

Dernières révisions

# Date Auteur Commentaire
c360028f 20/11/2020 17:02 Carles Martí

Updated dockonsurf.inp sample file.
78fcb188 19/11/2020 17:58 Carles Martí

Included warnings in log file.
4387ce69 29/10/2020 13:19 Carles Marti

Removed TODO
bb387578 29/10/2020 13:18 Carles Marti

Added track for isolated conformer in screening.py
61c578d1 08/10/2020 13:59 Carles Marti

Corrected bug when extracting the most stable conformer.
61f71e3c 08/10/2020 12:20 Carles Marti

Corrected bug when extracting the most stable conformer.
99c87fcc 08/10/2020 11:42 Carles Marti

Changed log message of Unrecognized job.
9cd032cf 07/10/2020 09:52 Carles Marti

Implemented the possibility to exclude the molecule adsorption center from the collision detection.
fe91ddb2 05/10/2020 17:31 Carles Marti

Allow to customize adsorption height. Cleaned code.
365d5b9a 05/10/2020 11:09 Carles Marti

Corrected bug when pre_opt was set to false, the default value of force_field parameter, in pre_opt_confs function, was 'MMFF' (in capitals) while inside the function it was compared to 'mmff' (in lower).

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