On 09/07/2012 20:59, Jeff Janes wrote:
If I make a file foo.smi with just this in it:
[N-]=[N+]=c1c(=O)ccc2=c1c(=O)c1c1c2=O
And then make and use an index file:
~/openbabel/bin/obabel foo.smi -ofs
~/openbabel/bin/obabel foo.fs -ocan -sfoo.smi -at5 -aa --title
I find that the
I've recently been writing some code to automatically write GAMESS input
files for me. As these files require a point group it would be advantageous
to determine this automatically from a geometry. Unfortunately I'm having
some difficulty accessing the OBPointGroup class with the python
Hi Geoff,
Thanks for the response. Is it not possible to rotate the molecule into the
correct frame once you have determined its point group?
Yours
Ed
On 12 Jul 2012, at 13:12, Geoff Hutchison wrote:
I've recently been writing some code to automatically write GAMESS input
files for me.
Is it possible to do a weighted rotor search in pybel? I have been using
openbabel and the WeightedRotorSearch function. I couldn't find any simple
example online and wanted to find out if the approach below is ok and if
anyone would advise changes. Am I right in saying that the mol is updated to
Hi Chris,
On 12.07.2012 13:16, Geoff Hutchison wrote:
I've just seen a demo of the impact of running applications on the
GPU and it does seem for some operations you can get striking
performance gains. Would it be worth considering porting openbabel to
OpenCL?
Much like muti-threading, it's
