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primaryodors / primarydock

PrimaryOdors.org molecular docker.
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Limit output residues to 5A and flexed. #261

Closed electronicsbyjulie closed 1 year ago

electronicsbyjulie commented 1 year ago

Code changes for #255 .

electronicsbyjulie commented 1 year ago

Docking itself is not affected since the only changes to the classes are 1.) adding a function to Molecule to enable the output portion of the primarydock app to measure intermolecular distances after the fact, and 2.) bringing back the functionality of the been_flexed flag, which was lost with the switch from the old multimol function to conform_molecules().