Hi Bastian,
The conda builds for linux and the mac should have freeSASA support
enabled. At the time we made the release there was a problem building the
code on Windows, so that wasn't there yet.
You can test that it's there by doing:
from rdkit.Chem import rdFreeSASA
If that works, take a look at the testing code to see how to use the RDKit
freeSASA wrapper (apologies that there's no real documentation yet):
https://github.com/rdkit/rdkit/blob/master/External/FreeSASA/Wrap/testFreeSASA.py
Best,
-greg
On Thu, Nov 9, 2017 at 1:06 PM, Bastian Seifert <
bastian.seif...@external.merckgroup.com> wrote:
> Dear RDkitters,
>
> apparently, there is a possibility to run freeSASA (
> https://freesasa.github.io/) in the Sep.2017 RDKit release. This is
> fantastic news for me! For a given PDB, I would like to output the SASA
> value per amino acid.
>
>
>
> I’m running RDKit through conda.
>
>
>
> Is there any precompiled conda freeSASA package? [So far, I have not
> found one.]
>
> If not: Do I need to compile RDKit with freeSASA myself inside the conda
> environment? This would be sub-optimal, since we then loose the
> system-independence.
>
> Or is there any other recommendation from the RDKit community?
>
>
>
> Best regards,
> Bastian Seifert
>
>
>
>
>
>
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