Dear Yahui, > > I am looking for a PDB editing tool to replace the B-factors numbers with > another column of numbers
It depends where you get that new column of numbers from. There are tools in CCP4 that set all B-factors to a given value, or clamp the values to a certain range. Recently, it looked like we needed a tool to copy quality indicators from _ma_qa_metric_local.metric_value to B-factors, because Boltz-1 didn't write these values in B-factors (as AF3 and Chai-1 do). It was just 10-20 lines of code, but then Boltz-1 developers changed their mind and decided to write B-factors like other programs, so this conversion became no longer needed. In general, you may need a script like the one from Clemens. I just tried asking Claude Sonnet (claude.ai) to "write example code that replaces B-factors in a PDB file with another column of numbers" and it produced a Python script that looks reasonable. I haven't tested it, but I see that Claude remembers what PDB columns contain B-factors. So the barrier for writing custom scripts is lower now, and it will keep getting lower. ######################################################################## 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/
