Greg Landrum wrote:
at that point, you should be able to start Python and do:
from rdkit import RDConfig
from rdkit import rdBase
from rdkit import Chem
These test, in order, $PYTHONPATH, $DYLD_LIBRARY_PATH, your general
configuration. If all three imports work, you should be able to use
the RDKit.
Hi Greg,
Thanks a lot for these binaries! Unfortunately the second and third
tests fail, and the culprit seems to be the boost libraries. The
first import command works fine, but the second gives
>>> from rdkit import rdBase
Fatal Python error: Interpreter not initialized (version mismatch?)
Abort
and if I relaunch python and try just the third line, I get the same
error. From what I can find online ([1], [2], [3]), this error is
probably being caused by a mismatch between the versions of boost and
python used to build the binaries and the versions of boost and python
I have installed. I use fink to install packages like that, so I
tried three different boost packages (labeled for python 2.5, python
2.6, and the system-installed python) and running the python
interpreter as version 2.5 or 2.6, but I got the same error every time.
I'm guessing that this isn't a problem with RDKit per se, but merely
an annoyance with boost. Unfortunately, I think the upshot is
probably that it's not really feasible to distribute "binaries" of
RDKit like I asked for, since boost seems really sensitive to
configuration changes.
On a completely different note, are there prebuilt packages of RDKit
for any Linux distributions? I'd be willing to install e.g. Ubuntu on
a virtual machine or thumbdrive if it meant that I could set this all
up without worrying about version mismatches or compiling anything.
Thanks for all of the help!
--
Benjamin D. Esham | [email protected] | bdesham128 (AIM)
You are in a maze of twisty little passages, all alike.
