[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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