Hi Soren,
The functions should definitely still be there.
In [1]: from rdkit import rdBase
In [2]: rdBase.rdkitVersion
Out[2]: '2014.09.2'
In [3]: from rdkit import Chem
In [4]: from rdkit.Chem import Descriptors
In [5]: m = Chem.MolFromSmiles('c1ccccc1NCOC')
In [6]: Descriptors.fr_Al_COO(m)
Out[6]: 0
Is this the same thing you are doing?
-greg
On Fri, Jan 30, 2015 at 11:40 PM, Soren Wacker <[email protected]> wrote:
>
> Hi,
>
> I installed RDKit
>
> python -c 'from rdkit import rdBase; print rdBase.rdkitVersion'
> >2014.09.2
>
> with conda.
>
>
> Before, I used molecular descriptors as explained here:
> http://www.rdkit.org/Python_Docs/rdkit.Chem.Descriptors-module.html
>
> For example,
>
> Descriptors.fr_Al_COO
>
>
> However, in the current release I cannot find these functions anymore.
> Can anyone point me to a documentation where it is explained what has
> happened to this functions or which version of RDKit contains it?
>
> Thanks
> Sören
>
> ------------------------------------------------------------------------------
> Dive into the World of Parallel Programming. The Go Parallel Website,
> sponsored by Intel and developed in partnership with Slashdot Media, is
> your
> hub for all things parallel software development, from weekly thought
> leadership blogs to news, videos, case studies, tutorials and more. Take a
> look and join the conversation now. http://goparallel.sourceforge.net/
> _______________________________________________
> Rdkit-discuss mailing list
> [email protected]
> https://lists.sourceforge.net/lists/listinfo/rdkit-discuss
>
------------------------------------------------------------------------------
Dive into the World of Parallel Programming. The Go Parallel Website,
sponsored by Intel and developed in partnership with Slashdot Media, is your
hub for all things parallel software development, from weekly thought
leadership blogs to news, videos, case studies, tutorials and more. Take a
look and join the conversation now. http://goparallel.sourceforge.net/
_______________________________________________
Rdkit-discuss mailing list
[email protected]
https://lists.sourceforge.net/lists/listinfo/rdkit-discuss
