[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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