Opened 2 years ago

Closed 2 months ago

#9465 closed enhancement (fixed)

Report chirality

Reported by: steffen@… Owned by: pett
Priority: moderate Milestone:
Component: Structure Analysis Version:
Keywords: Cc: Elaine Meng, thomas.coudrat@…
Blocked By: Blocking:
Notify when closed: Platform: all
Project: ChimeraX

Description

Implement a command to report chirality, ala Chimera's "chirality" command.

Change History (2)

comment:1 by pett, 4 months ago

Cc: thomas.coudrat@… added

comment:2 by pett, 2 months ago

Resolution: → fixed
Status: assigned → closed

Implemented a "chirality" command whose syntax is:

chirality atom-spec

It will report the chirality of each specified atom to the log. Since this results in one line per atom, caution should be used to avoid specifying an excessive number of atoms (e.g. "chiral #1" would probably not be great if model 1 is any kind of normal-sized biomolecule).

The command has couple of limitations. It will not distinguish branches that only differ in the chirality of their component atoms. The other limitation is that ChimeraX doesn't really know the order of bonds, so it is making a best-effort guesstimate based on the atom types of the bond's atoms (and nearby atoms).

The command is available in the next daily build. Look for builds dated 9 August or later.

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