It is currently Thu Jul 19, 2018 6:44 pm

All times are UTC




 Page 1 of 1 [ 4 posts ] 
Author Message
 Post subject: Renaming ligands
PostPosted: Sat Jan 21, 2012 4:01 pm 

Joined: Fri Jan 06, 2012 12:04 pm
Posts: 23
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


Offline
 Profile  
 
 Post subject: Re: Renaming ligands
PostPosted: Sun Jan 22, 2012 8:59 am 

Joined: Wed Oct 29, 2008 2:24 pm
Posts: 204
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.


Offline
 Profile  
 
 Post subject: Re: Renaming ligands
PostPosted: Sun Jan 22, 2012 2:32 pm 

Joined: Fri Jan 06, 2012 12:04 pm
Posts: 23
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?


Offline
 Profile  
 
 Post subject: Re: Renaming ligands
PostPosted: Tue Jan 24, 2012 9:53 am 

Joined: Wed Oct 29, 2008 2:24 pm
Posts: 204
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.


Offline
 Profile  
 
Display posts from previous:  Sort by  
 Page 1 of 1 [ 4 posts ] 

All times are UTC


You cannot post new topics in this forum
You cannot reply to topics in this forum
You cannot edit your posts in this forum
You cannot delete your posts in this forum
You cannot post attachments in this forum

Search for:
Jump to:  

cron