While testing 2D to 3D conversion with random drawn structures, I've noticed
that Jmol
sometimes fails to calculate a hydrogen for a carbon that has 3 substituents.
Today an example has shown this dramatically.
I am using minimize addHydrogens or just calculate hydrogens with same
result.
I'm not seeing the problem with 12.1.23_dev. If a carbon is sp2-hybridized,
as indicated here by the planar geometry, Jmol will correctly not add H
atoms to that position. The correct load if you want to convert 2D to 3D is:
load sample1.mol FILTER 2D
This will attempt to add hydrogen atoms and
2010/11/14 Angel Herráez angel.herr...@uah.es
load sample1.mol FILTER 2D
So that's what I have to use everytime, then?
Yes, because otherwise Jmol assumes you mean those are 3D, not 2D
coordinates.
How can I do that with jmolLoadInlneScript() ? I am not lading from file,
but from a
