[PyMOL] how to get cealign outputs for mulitple structures

2013-05-30 Thread Jacob Pessin
Hi all, can anyone suggest a straightforward way of collecting the cealign output in bulk, (RMS, #atoms compared), using alignto doesn't even print this to screen (I tried adjusting quiet=, to no avail). thanks in advance jacob

[PyMOL] Trouble with saving mol2 format

2013-09-18 Thread Jacob Pessin
Hi, I've come across an issue saving .mol2 ( @ ) files. MGL tools' PMV/ADT won't read them, babel/open babel issues a set of complaint and read errors. If I am reading the format correctly then ... In the atom content the columnation appears to be off after the X Y Z coordinates, the question

Re: [PyMOL] Race condition when running scripts in "stdin" mode

2015-06-24 Thread Jacob Pessin
was enough on my machine at the time but that may be device/content specific. **not my skill set** IF I recall correctly the issue was explained as having a new run on the loop before the buffer on the old cleared (memory:cycles racing) Hope this helps Jacob Pessin Albert Einstein Colleg