Hi Bill,
On Sat, Feb 9, 2013 at 4:21 AM, William G. Scott <[email protected]> wrote:
>
> First post.
Welcome. :-)
>
> 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.
>
<snip>
> 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)
>>>>
>
That's definitely a strange error.
> 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?)
>
It certainly could be. I normally dynamically link against the boost
python lib. It's worth trying using the dynamically linked version and
seeing if it helps.
Out of curiosity, why did you decide not to use whatever boost version
fink normally installs?
-greg
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