I've got a CIF with substitutional disorder.
The alternative atom A' for the disorder site is loaded by Jmol into the
same JmolMolecule instance as the rest of the structure. However, A' has no
bonds to the rest of the molecule.
I need to split out A' into its own JmolMolecule so it's guaranteed that
each JmolMolecule in the viewer is a connected graph (there's an edge path
from every vertex in the molecule to every other).
Is there a neat way to achieve this? I'm hoping to avoid re-importing as
e.g. a generated MOL string since this will use useful CIF information like
the unit cell parameters.
Cheers,
Dave
------------------------------------------------------------------------------
Precog is a next-generation analytics platform capable of advanced
analytics on semi-structured data. The platform includes APIs for building
apps and a phenomenal toolset for data science. Developers can use
our toolset for easy data analysis & visualization. Get a free account!
http://www2.precog.com/precogplatform/slashdotnewsletter
_______________________________________________
Jmol-developers mailing list
Jmol-developers@lists.sourceforge.net
https://lists.sourceforge.net/lists/listinfo/jmol-developers