> Geoff, I will look at that. What does "fully validated" mean exactly?
There's an MMFF94 validation set: http://ccl.net/cca/data/MMFF94/ This includes 761 structures, plus energies, etc. But one reason I bring this up, is that you can use Babel to generate partial charges (e.g., for mol2 files): echo "c(s1)ccc1Cl" | babel -ismi --gen3d --partialcharge mmff94 -omol2 In short, feel free to use Babel to generate a pile of MMFF94 charges for testing. IIRC, the structures in the test set also have MMFF94 charges. > I have the SMARTS business for MMFF94 charges working in Jmol now for getting > the atom types -- obviously not validated! -- and I suspect it will require a > bit of hand-crafting. We'd be interested in testing SMARTS versus the hand-crafted rules in Open Babel. Hope that helps, -Geoff ------------------------------------------------------------------------------ Live Security Virtual Conference Exclusive live event will cover all the ways today's security and threat landscape has changed and how IT managers can respond. Discussions will include endpoint security, mobile security and the latest in malware threats. http://www.accelacomm.com/jaw/sfrnl04242012/114/50122263/ _______________________________________________ Blueobelisk-discuss mailing list Blueobelisk-discuss@lists.sourceforge.net https://lists.sourceforge.net/lists/listinfo/blueobelisk-discuss
