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Renaming ligands
https://www.dockingserver.com/forum/viewtopic.php?f=6&t=67
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Author:  vittuperkele [ Sat Jan 21, 2012 4:01 pm ]
Post subject:  Renaming ligands

It would be VERY nice function to select the ligands and then from the drop-down box choose "rename selected ligands with IUPAC naming". Anytime soon? :D

Author:  bikadi [ Sun Jan 22, 2012 8:59 am ]
Post subject:  Re: Renaming ligands

As we discussed in the other section, IUPAC names are somewhat experimental, not always very nice. But it is not too difficult to implement this function, so I think we can implement this for the next update.

Author:  vittuperkele [ Sun Jan 22, 2012 2:32 pm ]
Post subject:  Re: Renaming ligands

bikadi wrote:
As we discussed in the other section, IUPAC names are somewhat experimental, not always very nice. But it is not too difficult to implement this function, so I think we can implement this for the next update.


Cool! By the way - The experimental names result of generating the name based on the 3d-prepared ligand, yes? Why not use the unprepared 2d-model, then the name would be correct and not interfered with the PM6 calculations?

Author:  bikadi [ Tue Jan 24, 2012 9:53 am ]
Post subject:  Re: Renaming ligands

vittuperkele wrote:
bikadi wrote:
As we discussed in the other section, IUPAC names are somewhat experimental, not always very nice. But it is not too difficult to implement this function, so I think we can implement this for the next update.


Cool! By the way - The experimental names result of generating the name based on the 3d-prepared ligand, yes? Why not use the unprepared 2d-model, then the name would be correct and not interfered with the PM6 calculations?


IUPAC naming is based on the 2D model, so this can be done even before starting ligand preparation.

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