We have our internal PDBCOP program that extracts all the info you need
when refining a structure, i.e. extremes of B values, of occupancies,
listing of all alternatives, all compounds found in the file and an option
to provide the largest differences between two versions of the same
structure,
behalf of Paul Emsley
mailto:pems...@mrc-lmb.cam.ac.uk>>
Sent: Thursday, September 8, 2022 3:28 PM
To: CCP4BB@JISCMAIL.AC.UK<mailto:CCP4BB@JISCMAIL.AC.UK>
mailto:CCP4BB@JISCMAIL.AC.UK>>
Subject: [ccp4bb] PDBx-format utilities
A spectre is haunting structural biology - it is the sp
Need I mention moleman and moleman2? Not trivial I suppose, but I will miss
them….
From: CCP4 bulletin board on behalf of Paul Emsley
Date: Thursday, September 8, 2022 at 12:29 PM
To: CCP4BB@JISCMAIL.AC.UK
Subject: [ccp4bb] PDBx-format utilities
A spectre is haunting structural biology
From: CCP4 bulletin board on behalf of Paul Emsley
Sent: Thursday, September 8, 2022 3:28 PM
To: CCP4BB@JISCMAIL.AC.UK
Subject: [ccp4bb] PDBx-format utilities
A spectre is haunting structural biology - it is the spectre of the PDBx
format.
We at CCP4 are interested in providing tools that are e
A spectre is haunting structural biology - it is the spectre of the PDBx
format.
We at CCP4 are interested in providing tools that are equivalents of
those that one might have trivially made with utilities such as grep or sed.
For example:
delete the hydrogen atoms
extract the
