I have added bond order support to the CmlReader for Jmol-HEAD.
At PMR's suggestion I looked at: http://wwmm.ch.cam.ac.uk/Bob/index.html
I was able to find two files that had bond order information. The format is:
<bond atomRefs2="a2 a8" id="b4" order="2"/>
Q: Can someone please confirm whether or not there is another method/format for declaring bond order information in CML2?
The semantics are the same for all files. As with atoms there are potentially 4 syntaxes:
CML1 CML2 element 1 2 array a1 a2
For H2O the CML2 and CML2a look like 2. <atomArray> <atom elementType="O" id="a1"/> <atom elementType="H" id="a2"/> <atom elementType="H" id="a3"/> </atomArray> <bondArray> <bond atomRefs2="a1 a2" order="1"/> <bond atomRefs2="a1 a3" order="1"/> </bondArray>
2a <atomArray elementType="O H H" atomID="a1 a2 a3"/> <bondArray atomRef1="a1 a1" atomRef2="a2 a3" order="1 1"/>
Thanks!
P.
Peter Murray-Rust Unilever Centre for Molecular Informatics Chemistry Department, Cambridge University Lensfield Road, CAMBRIDGE, CB2 1EW, UK Tel: +44-1223-763069
-------------------------------------------------------
This SF.Net email is sponsored by: Oracle 10g
Get certified on the hottest thing ever to hit the market... Oracle 10g. Take an Oracle 10g class now, and we'll give you the exam FREE. http://ads.osdn.com/?ad_id=3149&alloc_id=8166&op=click
_______________________________________________
Jmol-developers mailing list
[EMAIL PROTECTED]
https://lists.sourceforge.net/lists/listinfo/jmol-developers
