Hi Pascal,
Yes I just need to use user-defined SMARTS rules rather than the predefined
SMARTS rules to be able to start my algorithm. Can you advice me which
functions to use in C++ for classifying all kings of functional groups by
matching them with user-defined SMARTS rules?
Thanks,
amprimiri
Looks doable. Everything is easier in Python but you can achieve the
same goal either way.
- Noel
On 11 May 2015 at 16:20, amprimiriam wrote:
> Hi Noel,
>
> Thank you for your response. I can see that Python makes it possible to
> match the SMARTS rule with the desired element in the molecule. I
Hi,
When this has been done, now comes the crucial yet the most significant of
> tasks that I need to design. I wish to break down the identified functional
> groups into sub-categories based on UNIFAC model. This involves the
> identification of Alkyl groups that are mainly classified into four
Hi Noel,
Thank you for your response. I can see that Python makes it possible to
match the SMARTS rule with the desired element in the molecule. I am
currently using Openbabel in Visual Studio C++. And I want to use a separate
file that contains all of my SMARTS rules for functional groups along w
You may also want to consider Python. The following counts the number
of matches to "#6" in toluene.
>>> import pybel
>>> print len(pybel.Smarts("[#6]").findall(pybel.readstring("smi", "c1c1C"))
On 7 May 2015 at 22:11, amprimiriam wrote:
> Hi,
>
> I am trying to identify all the UNIFAC funct
