What Geoff said. Look at the output of "grep -i python
CMakeCache.txt". I think you will find that bits of several different
Pythons have been involved. To fix, specify the correct Python
locations when configuring CMake.
- Noel
On 27 February 2015 at 23:53, Geoffrey Hutchison
wrote:
> I *strong
Hi,
After I applied SMARTS into my query substructures, mostly it turned out
> pretty well but I still found something didn't work out.
> For instance,
> *the query substructure: c12c1cCc2 *
> [image: Inline image 1]
> Since I don't know where the double bonds would be in my target molecules.
I would like to introduce an algorithm MolBridge, *A program for finding
non-bonded interactions in small molecule and biomolecule structures.*
It uses Open Babel internally for finding the symmetry and aromatic rings.
The homepage of MolBridge is:
http://nucleix.mbu.iisc.ernet.in/molbridge/index.
Thank you Noel
I will go down the path of using the subprocess support in Python.
As a different, but related question, is it true that the open babel conformer
search routines are the ones used in Avogadro?
Finally, if you have time: Do you know of any python-accessible scripts/code
that can ge
Hi Dr.Hutchison,
Thanks for reply. It really enlightened me to use SMARTS syntax in my query
substructure.
After I applied SMARTS into my query substructures, mostly it turned out
pretty well but I still found something didn't work out.
For instance,
*the query substructure: c12c1cCc2 *
[image
Hi,
I would like to inform about MoCalc2012, another projects which uses
Open Babel internally and that you might like to put on your 'Related
Projects' list on your homepage:
http://sourceforge.net/projects/mocalc2012/
MoCalc2012 is a Graphical User Interface for MOPAC, GAMESS(US), Firefly
