[Catalyst] compound with 'bad valency'

Matt S Trout dbix-class at trout.me.uk
Mon Jun 5 21:17:12 CEST 2006


Wei Fu wrote:
> Dear catalyst user,
>  
>       I have searched database 'Asinex'. I found that the compound with 
> nitrile group can not be read by catalyst. I use some softwares such as 
> babel2, pymol, insightII to convert to different file format, but it 
> still can not correctly read the compound. It complains:  "Compound 
> specified in mol2" file was not a valid compound. No object was created. 
> Bad valency detected at atom 9"   I found that atom 9 is the N at -NO2.  
> Because all compound with -NO2 group can not be read by catalyst. So, I 
> wonder if there are some ways to convert file format and read these 
> molecules?
>  
> I even fix the valence by insightII, but it report different error.
>  
> Any hit will be appreciated.

I think you've got the wrong Catalyst; this is a perl web development 
framework, not anything to do with chemistry software I'm afraid.



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