I’m trying to get a python program that uses rdkit running on macos and I keep
getting the following error:
File "./rdkit-2d-draw.py", line 31, in
Draw.MolToFile(mol,args.output,size=(500,500))
File "/usr/local/lib/python3.4/site-packages/rdkit/Chem/Draw/__init__.py",
line 167, in MolTo
here are a few of these problems in the rdkit.sping
> package that need to be brought up to date.
>
> I will get those fixed and checked in the next day or so.
>
> Thanks for reporting the problem,
> -greg
>
>
> On Tue, Mar 10, 2015 at 2:37 AM, Cyrus Harmon <mailto:cy..
still not 100%. Is this to
be expected?
thanks,
Cyrus
> On Apr 3, 2015, at 3:51 PM, Cyrus Harmon wrote:
>
> Hi Greg,
>
> Thanks for looking into this. Some time has gone by and I’m not sure if the
> changes you were referring to have been checked in yet, but I’m back t
Hi Greg,
Sorry it's been a while since I first reported my troubles on a Mac. I
continue to have problems on my MacBook Pro, but things seem to work fine
on linux for me.
The problem is that many of the tests fail with a segfault and there
doesn't seem to much information in any of the log files
into problems with various other missing python packages). A step in
the right direction.
On Sat, May 16, 2015 at 10:11 AM, Cyrus Harmon
wrote:
> Hi Greg,
>
> Sorry it's been a while since I first reported my troubles on a Mac. I
> continue to have problems on my MacBook Pro, but th
dylib
\
..
# build it
make -j4
# install
make install
# test
ctest
Now onto the next problem...
On Sat, May 16, 2015 at 3:20 PM, Cyrus Harmon wrote:
> Following up on my own message...
>
> I noticed that the python executable and python libraries found by cmake
> don't match. cm
So (now that I've gotten the basics working on MacOS) I have a little
python program that generates an image from a SMILES string:
#!/usr/bin/env python
import argparse, sys
from rdkit import Chem
from rdkit.Chem import AllChem
from rdkit.Chem import Draw
from rdkit.Chem.Draw.MolDrawing import Mo
