From: <Mar...@ep...> - 2006-04-27 17:43:29
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Correct me if I am wrong but shouldn't there be a "sp" hybridization state for nitrogen in the "hybridization_atomtypes.xml" file? i.e. for C#N groups? <atomType id="N.sp"> - <atom elementType="N" formalCharge="0"> <scalar dataType="xsd:double" dictRef="cdk:maxBondOrder">3.0</scalar> <scalar dataType="xsd:double" dictRef="cdk:bondOrderSum">3.0</scalar> <scalar dataType="xsd:integer" dictRef="cdk:formalNeighbourCount">1</scalar> </atom> <scalar dataType="xsd:string" dictRef="cdk:hybridization">sp</scalar> </atomType> |
From: Egon W. <ewi...@un...> - 2006-04-27 17:56:44
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On Thursday 27 April 2006 19:42, Mar...@ep... wrote: > Correct me if I am wrong but shouldn't there be a "sp" hybridization > state for nitrogen in the > "hybridization_atomtypes.xml" file? i.e. for C#N groups? Yes, think so. Added it. Thanx for the patch. I surely hope there a not too many other missing atom types :( Egon -- CUBIC blog: http://chem-bla-ics.blogspot.com/ |