Ricardo Rodriguez

Hi @JanoschMenke, I think this is expected behavior. Parsing an invalid SMILES should indeed not throw, but return `None`. Apparently, there was a bug that was causing it to throw,...

Ok, sounds good. I just wanted to make sure we had this on the radar, I was surprised to see that reading a mol did not set up the stereo...

In case someone hits this (I just did), you might want to check if you built protobuf cpp code as shared libs. If so, you should use `python setup.py build_ext...

+1 on this pull: from the IMAPClient documentation, in Python 3 it returns messages as byte arrays, instead of strings as in Python 2. The patch is needed to have...

Hi, @yurivict. To build coordgenlibs, first you need to build and install maeparser (you can specify the install path adding the flag `-DCMAKE_INSTALL_PREFIX=[install path]` to the `cmake` command). Once that...

Please note that the behavior I mentioned in my previous comment has been changed in #41. Please check the README for updated build instructions and notes.

> Normally this shouldn't be needed because `{prefix}/lib/cmake` is a standard location. Yes, that is true, but only in case maeparser and coordgen use the same prefix path. In case...

@d-b-w, it might be a good idea to add some of the molecules (especially the slow ones) from these benchmarks as tests in this repository.

Sorry for not commenting earlier. I also had a look at this, and I think it is more complicated than just adding a template: apparently, we only use templates for...

Sorry, I meant that for norbornane coordgen is only finding one central ring, although it being 2 makes sense.