Hi RDKit community:
First post.
I'm trying to make a rdkit package for Fink on OS X. (Fink is a debian-like
package management system for OS X). My initial reasons for doing this is
rdkit is a new dependency for a Fink package I currently maintain (the
molecular graphics display program coot), but I also am interested, being a
chemist.
I've compiled it and its dependencies, and am trying a few basic tests, and am
running into some problems. I am using Ubuntu's rdkit package as a "positive
control."
If I do a simple test on Ubuntu, I get this uneventful response:
>>> from rdkit import Chem
>>> m = Chem.MolFromSmiles('Cc1ccccc1')
>>> Chem.MolToSmiles(m)
'Cc1ccccc1'
>>>
If I do the same on the OS X version I compiled (using fink's python2.7 and
other dependencies, not the OS X system python), I get an error:
>>> m = Chem.MolFromSmiles('Cc1ccccc1')
>>> Chem.MolToSmiles(m)
Traceback (most recent call last):
File "<stdin>", line 1, in <module>
Boost.Python.ArgumentError: Python argument types in
rdkit.Chem.rdmolfiles.MolToSmiles(Mol)
did not match C++ signature:
MolToSmiles(RDKit::ROMol mol, bool isomericSmiles=False, bool
kekuleSmiles=False, int rootedAtAtom=-1, bool canonical=True, bool
allBondsExplicit=False)
>>>
I get errors of this form in other instances as well. I have no idea what it
means. Any suggestions where to start? (I had to compile a newer version of
boost than what is in fink, but it statically linked, so I was hoping to avoid
version mismatch errors. Could this be the source of the error?)
Thanks in advance.
Bill
William G. Scott
Professor
Department of Chemistry and Biochemistry
and The Center for the Molecular Biology of RNA
228 Sinsheimer Laboratories
University of California at Santa Cruz
Santa Cruz, California 95064
USA
------------------------------------------------------------------------------
Free Next-Gen Firewall Hardware Offer
Buy your Sophos next-gen firewall before the end March 2013
and get the hardware for free! Learn more.
http://p.sf.net/sfu/sophos-d2d-feb
_______________________________________________
Rdkit-discuss mailing list
[email protected]
https://lists.sourceforge.net/lists/listinfo/rdkit-discuss
