Hi,
I guess I still couldn't resolve the path issue. After trying to set the path
the ctest still fail 70% of test case.
The most common error is ImportError: No module named rdkit; I guess I didn't
set the python path correctly.
Here is my current path on ubuntu
$RDBASE
bash:
Dear José.
What's going on here is that the conformers that come out are not aligned
to the template coordinates. So they reproduce the distances between the
points, but are (rigidly) shifted in space. You just need to align the
results. Here's a demo of how to do this:
After you change the path you should be able to just run ctest again.
On Fri, Jan 25, 2019 at 5:17 PM Xuan Cao wrote:
> Hi,
>
> Thank you for your help!
>
> I think I set the wrong path.
>
> For $RDBASE, it should be something like this
> "/opt/rdkit-Release_2018_09_1"
> For $LD_LIBRARY_PATH,
Hi,
Thank you for your help!
I think I set the wrong path.
For $RDBASE, it should be something like this "/opt/rdkit-Release_2018_09_1"
For $LD_LIBRARY_PATH, the documents mentioned that it should include $RDBASE
and the boost library, so should it be like this:
"export
Dear RDKitters,
I haven't still been able to solve the problem of generating conformers
with EKDG while fixing some atoms. I feel that the syntax I'm using to call
EmbedMultipleConfs is not appropriate:
Chem.rdDistGeom.EmbedMultipleConfs(m, num_confs, pruneRmsThresh=0.1,
coordMap=coord_dict,
5 matches
Mail list logo
