Hi,
I'm Birgit from Innsbruck and first of all I would like to thank the developers
of RDkit, I recently started to use it and I just love it, it's so easy to
quickly do great things with it.
I noticed a strange thing when creating MACCS keys and Morgan fingerprints from
Smarts-Strings, though.
If I try this:
In [102]: a = Chem.MolFromSmarts("[#7]-[#6H](-[#6])-[#6](=[#8])")
In [103]: MACCSkeys.GenMACCSKeys(a)
[17:20:20]
****
Pre-condition Violation
RingInfo not initialized
Violation occurred on line 77 in file
/home/biw/bin/RDKit_2013_09_2/Code/GraphMol/RingInfo.cpp
Failed Expression: df_init
****
---------------------------------------------------------------------------
RuntimeError Traceback (most recent call last)
.../<ipython console> in <module>()
RuntimeError: Pre-condition Violation
But if I do this before creating the MACCS key:
In [104]: Chem.GetSSSR(a)
Out[104]: 0
In [105]: MACCSkeys.GenMACCSKeys(a)
Out[105]: <rdkit.DataStructs.cDataStructs.ExplicitBitVect object at 0x48191a0>
it works.
It seems that without explicit ring initialization with Chem.GetSSSR()
generating MACCS keys or Morgan fingerprints always gives this error messages.
Is there an explanation for that?
Best regards,
Birgit
------------------------------------------------------------------------------
Learn Graph Databases - Download FREE O'Reilly Book
"Graph Databases" is the definitive new guide to graph databases and their
applications. Written by three acclaimed leaders in the field,
this first edition is now available. Download your free book today!
http://p.sf.net/sfu/NeoTech
_______________________________________________
Rdkit-discuss mailing list
Rdkit-discuss@lists.sourceforge.net
https://lists.sourceforge.net/lists/listinfo/rdkit-discuss
