> Sounds very interesting.
As it turns out, someone sent me a script that will be released soon as open
source after publication.
I'm putting up as many scripts as possible into the PQR repository onto GitHub
and will add them to the Open Babel contributed archive once they're a bit more
polis
Sounds very interesting.
Regarding the stereo, I haven't done exactly that, but the general
procedure is to loop over the stereo data, get the Config, change the
Config, and set the Config. For tet centers, changing the Winding will
do the job, while for cis/trans, changing the shape from U to Z w
Hi there,
One of my current side-projects is the generation of the Pitt Quantum
Repository (http://pqr.pitt.edu/). We're producing a growing open data
repository of small molecules with systematically-derived quantum properties.
The first version of the website will go "live" sometime this summ
