Hi,
A while back, Tim, you kindly introduced some Python bindings to set bond
stereochemistry. I tried to compile openbabel from SVN afterwards, but didn't
succeed, and let it lie for a while.
I've now re-attempted compilation after updating svn (trunk) using cmake
version 2.6-patch 4, gcc 4.1
Hi,
On Wed, Aug 8, 2012 at 10:32 AM, Noel O'Boyle wrote:
> On 6 August 2012 19:14, Tim Vandermeersch wrote:
>> Hi,
>>
>> On Mon, Aug 6, 2012 at 12:24 PM, Noel O'Boyle wrote:
>>> Even more unforunately, it's not possible to access most of the stereo
>>> functionality from anything but C++. This
On 6 August 2012 19:14, Tim Vandermeersch wrote:
> Hi,
>
> On Mon, Aug 6, 2012 at 12:24 PM, Noel O'Boyle wrote:
>> Even more unforunately, it's not possible to access most of the stereo
>> functionality from anything but C++. This is due to the use of nested
>> classes for the stereo config, whic
Hi,
On Mon, Aug 6, 2012 at 12:24 PM, Noel O'Boyle wrote:
> Even more unforunately, it's not possible to access most of the stereo
> functionality from anything but C++. This is due to the use of nested
> classes for the stereo config, which we realised after-the-fact is not
> supported by SWIG. I
Even more unforunately, it's not possible to access most of the stereo
functionality from anything but C++. This is due to the use of nested
classes for the stereo config, which we realised after-the-fact is not
supported by SWIG. I've tried workarounds but I'm running short of
ideas.
Geoff's idea
Unfortunately, Noel (the best person to answer this) is on holiday and changing
jobs shortly. My best suggestion would be to start with SMILES (i.e., if you
have the molecule/bond info, generate SMILES). This should set the
stereochemistry correctly.
Using the stereo classes is possible, but I
