Hi A simple-minded approach might be to calculate the principal components (e.g. in Python use scikit-learn) and construct an enclosing box that would be big enough to contain the model completely. Shouldn’t be more than about a dozen lines of Python including IO?
There are probably better tools. Harry > On 10 Nov 2025, at 06:28, Zhang Xin > <[email protected]> wrote: > > Dear all, > > I would like to ask a brief question. > When only an AlphaFold-predicted PDB model is available and no diffraction > data yet, is there any existing tool to estimate a reasonable unit cell > (assuming space group P1)? > > If there are recommended tools or common practices for this, I would > appreciate any suggestions. > > Best regards, > Xin > > > To unsubscribe from the CCP4BB list, click the following link: > https://www.jiscmail.ac.uk/cgi-bin/WA-JISC.exe?SUBED1=CCP4BB&A=1 > <https://www.jiscmail.ac.uk/cgi-bin/WA-JISC.exe?SUBED1=CCP4BB&A=1> ######################################################################## 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/
