Hi Chimera users, I've started to use Chimera recently. When using ViewDock it struck me that it would be very useful, after loading a .mol2 file of ligands and computing H-bonds between them and the receptor, to be able to list the number of H-bonds as a column in the ViewDock ListBox. Or, is it somehow possible to do this already? (One way to fix this might be to have a script that will write the number of H-bonds computed for each molecule in a new .mol2 file, and then read in this modified .mol2 file .... Has anybody done something in this fashion?) Thanks very much. Cheers, Vidana. Vidana C. Epa CSIRO, Division of Health Sciences & Nutrition, 343 Royal Parade, Parkville, Victoria 3052, AUSTRALIA. tel.: (61) - 3 - 9662 - 7345 fax.: (61) - 3 - 9662 - 7347 email: Vidana.Epa@csiro.au
On Dec 16, 2004, at 9:54 PM, <Vidana.Epa@csiro.au> wrote:
Hi Chimera users, I’ve started to use Chimera recently. When using ViewDock it struck me that it would be very useful, after loading a .mol2 file of ligands and computing H-bonds between them and the receptor, to be able to list the number of H-bonds as a column in the ViewDock ListBox. Or, is it somehow possible to do this already? (One way to fix this might be to have a script that will write the number of H-bonds computed for each molecule in a new .mol2 file, and then read in this modified .mol2 file …. Has anybody done something in this fashion?)
Unfortunately, this is not possible with the 1.2065 release. However, I've implemented this functionality, and it will be in the next release. In the mean time, if you'd like to try it out, please e-mail me and I can provide a zip/tar file with the new version of ViewDock, which can replace the 1.2065 version with no impact on the rest of Chimera. Conrad
participants (2)
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Conrad Huang -
Vidana.Epa＠csiro.au