follow-up on this. Over the last few days I was able to extend this to
fully validated MMFF94 minimization capability in Jmol with empirical
rules. Here's a summary of what I just checked in.
version=12.3.26_dev
# code: adding empirical rules to MMFF94 calculation
#
#
follow-up on this. Over the last few days I was able to extend this to fully
validated MMFF94 minimization capability in Jmol with empirical rules. Here's
a summary of what I just checked in.
Great!
I think SMARTS was definitely the way to go on this.
Well, I may co-opt your SMARTS back
Here's my final result. I'm satisfied; I'm pretty sure there is no way to
reproduce the results of the OPTIMOL results exactly. In the cases below
I'm convinced there are bugs in OPTIMOL -- mostly in not consistently
recognizing 5-membered rings, but also there is something odd going on in
the
