>> Obviously the values in the table are primarily for OB's >> purposes but they are among the most complete compilation >> I have come across and could be useful as a reference. >> As I've said before it could be useful if the OpenSource >> chemistry community standardise on such things. (I am sure >> that Jmol, CDK and JOELib will read this list and comment). > > Both Open Babel and JOELib use the same data files -- with some minor formatting differences.
I was not able to follow some of this discussion ... too complicated for me :-) ... but here are my observations/comments regarding Jmol ... Jmol's values for covalent and vdw radii are taken directly from OpenBabel elements.txt. My comments in the Jmol code do not reference a particular version of OpenBabel, but it was probably mid-2003. I have occassionally received questions from people regarding the values used. As I recall, people have said that the vdw radii for some elements are larger than one would expect (or perhaps larger than some other software package). I would certainly support standardization of these values with a well-documented bibliographic reference to the source. The values that Jmol uses for ionic radii with formal charges are taken from: Handbook of Chemistry and Physics. 48th Ed, 1967-8, p. F143 Miguel ------------------------------------------------------- This SF.Net email is sponsored by OSTG. Have you noticed the changes on Linux.com, ITManagersJournal and NewsForge in the past few weeks? Now, one more big change to announce. We are now OSTG- Open Source Technology Group. Come see the changes on the new OSTG site. www.ostg.com _______________________________________________ Jmol-developers mailing list [EMAIL PROTECTED] https://lists.sourceforge.net/lists/listinfo/jmol-developers
