Thanks Pavel! Is there a tool to calculate solvent-accessible surface areas where symmetry-related copies are taken into account and any area occluded by them is not counted as accessible. Regards, Swanand
Hi Swanand,
yes:
iotbx.show_distances your.pdb > all_distances
will show long list of all distances between pairs including symmetry related. For symmetry related it will also show the symmetry operator the relates involved atoms.
Look implementation for underlying code.
Type iotbx.show_distances without arguments to see all options.
Pavel
On 12/5/14 8:41 AM, Swanand Gore wrote:
Hi All,
I am sure this has been asked and answered a lot of times...
Is there a python script somewhere that reads a mmcif file and for any residue in it, returns a list of residues within a certain distance of it. And it returns any symmetry-related copies of residues too within that distance.
Any pointer greatly appreciated.
Thanks, Swanand
-- Swanand Gore, wwPDB at PDBe-EMBL-EBI, Cambridge [email protected] ............. http://pdbe.org