Hi,
A long time ago I wrote a python script to calculate scaffolds. It surely can
be improved in many ways, but you might find it interesting:
http://flo.nigsch.com/wp-content/uploads/2008/04/murcko.python
Cheers,
Flo
On Oct 5, 2010, at 10:20 AM, Pascal Muller wrote:
> Hi all,
>
> Below is
Hi all,
Below is a small pybel script for Murcko framework generation, with or
without exocyclic double bonded heteroatoms.
Any comment on the programme structure, or how to improve it, are
welcome :) I'll need to run it on a ZINC subset, so the speedier the
better.
I plan to generate smaller Mu
Dear Paolo,
> atom types and/or MMFF94 charges. Included is a test.sdf file which
> triggers the misassignments, so you may test yourself the results before
> and after the cure.
Thanks very much! This is a big help. We're also trying to track down some
strange mis-assignments of atom types in c
Dear OpenBabel developers,
while playing with obenergy I found a few more misassignments of MMFF94
atom types and/or MMFF94 charges. Included is a test.sdf file which
triggers the misassignments, so you may test yourself the results before
and after the cure.
The attached patch fixes all problems
