On Fri, May 4, 2012 at 1:44 PM, Egon Willighagen
<[email protected]> wrote:
> ... it also means that
> atom types like C.sp will need to be split up, as it currently matches
> =C= and -C# ... I think that is actually a good thing.
This translates to:
<at:AtomType rdf:ID="C.sp">
<at:formalCharge>0</at:formalCharge>
<at:hasElement rdf:resource="&elem;C"/>
<at:lonePairCount>0</at:lonePairCount>
<at:hybridization rdf:resource="&at;sp1"/>
<at:formalBondType rdf:resource="&bo;single"/>
<at:formalBondType rdf:resource="&bo;triple"/>
</at:AtomType>
<at:AtomType rdf:ID="C.allene">
<at:formalCharge>0</at:formalCharge>
<at:hasElement rdf:resource="&elem;C"/>
<at:lonePairCount>0</at:lonePairCount>
<at:hybridization rdf:resource="&at;sp1"/>
<at:formalBondType rdf:resource="&bo;double"/>
<at:formalBondType rdf:resource="&bo;double"/>
</at:AtomType>
Egon
--
Dr E.L. Willighagen
Postdoctoral Researcher
Department of Bioinformatics - BiGCaT
Maastricht University (http://www.bigcat.unimaas.nl/)
Homepage: http://egonw.github.com/
LinkedIn: http://se.linkedin.com/in/egonw
Blog: http://chem-bla-ics.blogspot.com/
PubList: http://www.citeulike.org/user/egonw/tag/papers
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