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, i.e. most of the time used to see "what really happened" during the last refinement run.
Jan On Thu, Sep 8, 2022 at 9:29 PM Paul Emsley <pems...@mrc-lmb.cam.ac.uk> wrote: > 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 hydrogen atoms > > extract the SD of MET > > find the atoms with B-factors greater than 100.0 > > > So, what useful tool have you made can that works because it based on > the PDB format - that (of course) doesn't work with PDBx? > > > Thanks, > > Paul. > > ######################################################################## > > To unsubscribe from the CCP4BB list, click the following link: > https://www.jiscmail.ac.uk/cgi-bin/WA-JISC.exe?SUBED1=CCP4BB&A=1 > > This message was issued to members of www.jiscmail.ac.uk/CCP4BB, a > mailing list hosted by www.jiscmail.ac.uk, terms & conditions are > available at https://www.jiscmail.ac.uk/policyandsecurity/ > -- Jan Dohnalek, Ph.D Institute of Biotechnology Academy of Sciences of the Czech Republic Biocev Prumyslova 595 252 50 Vestec near Prague Czech Republic Tel. +420 325 873 758 ######################################################################## To unsubscribe from the CCP4BB list, click the following link: https://www.jiscmail.ac.uk/cgi-bin/WA-JISC.exe?SUBED1=CCP4BB&A=1 This message was issued to members of www.jiscmail.ac.uk/CCP4BB, a mailing list hosted by www.jiscmail.ac.uk, terms & conditions are available at https://www.jiscmail.ac.uk/policyandsecurity/
