I guess I’ll pursue Phil’s question one philosophical step further. We have to
remember that we (3d model twiddlers) found them - the cheminformatics guys who
created these tools. For the most part, these folks are not 3d model twiddlers
like us. They are engaged in the systematic organization
3D structures obtained from the NCI/CADD Resolver (using *load $xb*)
are calculated by a program called CORINA. It doesn't always work, and when
it does not, a 2D file is delivered instead. It would be great if NCI would
crowd-source the popular 3D coordinate generation in that case, but I
I have been trying to look at the structures of various cancer drugs. Most
download like taxol, as flat structures. I realize that I can do a
minimization in Jmol to improve that, but it is slow on my computers. I have
been exporting them as mol files and then minimizing them Student
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