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primaryodors / primarydock

PrimaryOdors.org molecular docker.
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Arginines are messing up in flexion. #193

Closed electronicsbyjulie closed 1 year ago

electronicsbyjulie commented 1 year ago

The HE atom is coming loose from NE.

electronicsbyjulie commented 1 year ago

Also the NE-CZ bond is rotating and it shouldn't. Possibly from the same cause.

electronicsbyjulie commented 1 year ago

The code mistook the guanidine group for a hydrogen-flippable group like imidazole. Added a rule that both pnictogen atoms must be uncharged in order to do histidine type flips.

electronicsbyjulie commented 1 year ago

Pnictogens not bound to chalcogens now become pi if they are bound to a pi tetrel.

electronicsbyjulie commented 1 year ago

Fixed in #205.