THX for the replies - > On 3 Jan 2023, at 22:56, Bernhard Rupp <hofkristall...@gmail.com> wrote: > > There is also a service from our Polish friends: > called Spaceball (jokes aside) that calculates the volume of protein cavities > (http://www.ifpan.edu.pl/~chwastyk/spaceball/). > and the services in Hamburg are useful for visualization of binding pockets > and channels > https://proteins.plus/
I really want something that I can put iin a script, not a web-page. These both appear to be web interfaces > James Holton - > > PanDDA? PanDDA is really for density analysis across putative changed-state datasets - I have many thousands of models to inspect that have no associated experimental datasets > Andre Godoy - > > if you mean predicting binding sites, FT map is quite good > Unfortunately another web interface - http://ftmap.bu.edu/serverhelp.php I’m really after alternatives to programs like: pyKVFinder (but that won’t install easily from PYPI on my Mac because my OS is too old - if anyone wants to buy me a new big, fast Mac to replace my old, fast Mac I should be able to install that easily!!) or fpocket (which works okay but is splitting up “obvious" single-site pockets into multiple pockets). Plus they need to be able to run from a script (or from the command-line so it can be scripted) - web interfaces are okay if you have a few examples, but when you’re analysing 1000 - 1500 models a day, clicking buttons gets a little boring! Sorry my initial post wasn’t clearer Harry ######################################################################## 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/
