Hello,
I am trying to use the optimize options of OpenBabel. I have written
the following code using some of the online examples (I am simplifying
the code), but it doesn't work as expected:
// Open the file
OpenBabel::OBConversion obConversion;
OpenBabel::OBMol obMol;
obConversion.SetInFormat("x
Hi,
Thank you for your answer. Since I have posted this question, I have
realized that it can not be done with obabel directly, so I have
looked into the API. I am using C++ and not python and I have found
recently the following way of doing it:
OpenBabel::OBConversion obconversion;
OpenBabel::OB
Sure - go ahead. We won't fight over who gets to do it. :-)
On 15 April 2014 18:22, Jeff Janes wrote:
>
> On Wed, Aug 14, 2013 at 12:41 PM, Jeff Janes wrote:
>
>> On Wed, Jul 17, 2013 at 1:52 PM, Chris Morley
>> wrote:
>> > The fix is at Line 183 in obconversion.cpp:
>> > -static string t
Hi,
> I am trying to count how many times a given moiety can be found in a
> database.
>
(...)
> If not, how can it be done with the API?
>
>
You could try something like this, with pybel:
#!/usr/bin/env python
import sys
import pybel
# ref :
# O=C(N11)c1(c1)C(=O)N moldId
subs
