Hi all,
I wanted to try put the new conformer generation code using anaconda
install and ipython notebook.
Therefore I update the installation with following command:
*conda update -c https://conda.anaconda.org/rdkit
<https://conda.anaconda.org/rdkit> rdkit*
This updated several other dependencies. I I now run the command again it
says:
*C:\Anaconda>conda update -c https://conda.anaconda.org/rdkit
<https://conda.anaconda.org/rdkit> rdkitFetching package metadata: ......#
All requested packages already installed.# packages in environment at
C:\Anaconda:#rdkit 2015.09.2 np110py27_0
rdkit*
However when I try to run the new code according to
http://sourceforge.net/p/rdkit/mailman/message/34650697/
eg:
AllChem.EmbedMultipleConfs(mol, useExpTorsionAnglePrefs=True,
useBasicKnowledge=True)
I get an ArgumentError:
ArgumentError: Python argument types in
rdkit.Chem.rdDistGeom.EmbedMultipleConfs(Mol)
did not match C++ signature:
And the C++ signature does not contain these 2 new flags.
Also running
from rdkit import rdBase
rdBase.rdkitVersion
returns
'2015.03.1'
My conclusion is that the package on conda is in fact still the old version?
Note: this is for windows 32-bit.
Or am I missing something?
Best Regards,
Joos Kiener
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