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insilichem / gaudi

GaudiMM: A modular optimization platform for molecular design
http://gaudi.readthedocs.io
GNU Lesser General Public License v3.0
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fix: group_by residues and mass #3

Closed josan82 closed 5 years ago

josan82 commented 5 years ago

group_by was not working when is grouped by residues or mass in prody_modes method.

GROUPERS[algorithm] needs to be done after the check of with algorithm was chosen by the user in "prody_modes" method

jaimergp commented 5 years ago

Superseded by commit 62f6549e1e447eaac8909d13fdadc1bb1ee7d6e9.

Had to disable calpha mode though, so we should investigate that as well. I'll open an issue.