-------- Original Message -------- From: "Rituparna Sengupta" Date: Feb 23, 2012 1:48:20 PM Subject: Re: [PyMOL] Error: Unreasonable connectivity in heteroatom, unsuccessful in guessing valences To: Jason Vertrees
> Hi Jason, > > I tried loading the target and the ligands separately, the ligands seem fine > but I got the pre-mentioned error while loading the target. It seems there is > something wrong with the target structure, but I can't figure out what. I > don't have much experience with structures and am not sure what I should be > looking for to make sure the structure is ok. Any advice would be very > helpful. > > > Thanks, > Ritu > > On 02/22/12, Jason Vertrees wrote: > > Hi Rituparna, > > > > Older version of PyMOL output this when confused regarding the > > hetereoatom/ligand structure. Do you have proper chemistry? Does the > > ligand look correct when shown on screen? > > > > Cheers, > > > > -- Jason > > > > On Wed, Feb 22, 2012 at 5:02 PM, Rituparna Sengupta <[email protected]> > > wrote: > > > Hi, > > > > > > I'm trying to make a plugin which calculates contact surface area for a > > > set of ligands with a set of targets. I'm iterating the area calculation > > > program through the list of ligands and targets to get the contact areas > > > for the complex. I get the output fine but I keep getting an error. Does > > > anyone know what it means? > > > > > > > > > ObjectMoleculeGuessValences(1,0): Unreasonable connectivity in > > > heteroatom, > > > unsuccessful in guessing valences. > > > > > > > > > > > > Thanks, > > > Ritu > > > > > > ------------------------------------------------------------------------------ > > > Virtualization & Cloud Management Using Capacity Planning > > > Cloud computing makes use of virtualization - but cloud computing > > > also focuses on allowing computing to be delivered as a service. > > > http://www.accelacomm.com/jaw/sfnl/114/51521223/ > > > _______________________________________________ > > > PyMOL-users mailing list ([email protected]) > > > Info Page: https://lists.sourceforge.net/lists/listinfo/pymol-users > > > Archives: http://www.mail-archive.com/[email protected] > > > > > > > > -- > > Jason Vertrees, PhD > > PyMOL Product Manager > > Schrödinger, LLC > > > > (e) [email protected] > > (o) +1 (603) 374-7120 > ------------------------------------------------------------------------------ Virtualization & Cloud Management Using Capacity Planning Cloud computing makes use of virtualization - but cloud computing also focuses on allowing computing to be delivered as a service. http://www.accelacomm.com/jaw/sfnl/114/51521223/ _______________________________________________ PyMOL-users mailing list ([email protected]) Info Page: https://lists.sourceforge.net/lists/listinfo/pymol-users Archives: http://www.mail-archive.com/[email protected]
