Opened 7 years ago

Last modified 5 years ago

#1524 accepted enhancement

Retain PQR charge information

Reported by: Elaine Meng Owned by: pett
Priority: moderate Milestone:
Component: Input/Output Version:
Keywords: Cc:
Blocked By: Blocking:
Notify when closed: Platform: all
Project: ChimeraX

Description

The atomic code currently discards the charge information that the PDB/PQR reader sets. Have that code retain the information and relay it to the Python layer when that exists.

Attachments (2)

3fx2-defaults.pqr​ (148.0 KB ) - added by pett 5 years ago.
From Baker lab server (no ligand)
pc67fql30r.pqr​ (209.7 KB ) - added by pett 5 years ago.
from NBCR PDB2PQR server on May 4, for 3eeb chain B protein, no ligand

Download all attachments as: .zip

Change History (6)

comment:1 by pett, 7 years ago

Note to self: use static map in Atom.cpp to hold the info, not a per-instance variable.

comment:2 by Tom Goddard, 6 years ago

I was trying to color by charge a pqr file and was surprised that ChimeraX read PQR and does not provide the charge.

Last edited 6 years ago by Tom Goddard (previous) (diff)

comment:3 by pett, 6 years ago

Status: assigned → accepted

by pett, 5 years ago

Attachment: 3fx2-defaults.pqr​ added

From Baker lab server (no ligand)

by pett, 5 years ago

Attachment: pc67fql30r.pqr​ added

from NBCR PDB2PQR server on May 4, for 3eeb chain B protein, no ligand

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