Hi Paolo,
You hit the nail right on the head: I defined the
_GLIBCXX_USE_CXX11_ABI=0 macro
and RDKit compiled and linked normally. I still need to figure out what
exactly happened (I compiled Boost in my project space because I do not
have admin privileges to update the precompiled version SBU
Hi Guilherme,
it looks like it might be this:
https://github.com/rdkit/rdkit/issues/2013#issuecomment-553563418
This can happen if you are using pre-compiled Boost libraries that were
compiled with a different compiler from the one you are using for RDKit.
To check if that's the case, compare
Dear RDKit community,
I use the RDKit C++ libraries (version 2019_09_1) in one of my projects and
I have a linking problem that I am having a hard time troubleshooting.
When I try to compile and link using the CMake command below
* cmake .. -DRDK_INSTALL_INTREE=OFF \ *
I just solve it,
Just in case someone also needs it.
You can compute the inertia tensor after aligning with the principal axes with
CanonicalizeConformer().
This tensor is now therefore diagonal, and the symbol of the ii components tell
you the direction they are pointing out. Just rotate in
Dear community,
There is the function CanonicalizeConformer() that allows you to align
molecules based in the moment of inertia.
I want to use it to align molecules that are exactly the same, but whose atom
indices are different.
rdkit.Chem.rdMolAlign module contains functions that take
5 matches
Mail list logo
