[Catalyst] compound with 'bad valency'
Wei Fu
fuweifw at yahoo.com
Mon Jun 5 21:01:08 CEST 2006
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.
Linda
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