Dear CCP4 community, I am looking for a way to cut a fragment of electron density around specified set of atoms using Python script. In CCP4 I found MAPMASK, which could cut fragment of electron density within specified region around input PDB: #!/bin/bash -f
$CCP4/bin/mapmask \ MAPIN tmp.map \ MAPOUT masked.map \ XYZIN ligand.pdb \ << eor BORDER 3 eor Of course I could call this shell script from Python script using subprocess, but it looks like unnecessary overcomplication. I wonder if the same task could be completed by Python script using either CCTBX or Gemmi. May be someone had this problem in the past and could share their example? Kind regards, -- Evgenii Osipov Laboratory for Biocrystallography, Department of Pharmaceutical Sciences, KU Leuven O&N2 mobile: +32 484 38 26 01 ######################################################################## 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/
