BJWiley23

Yes same version installed, with ubuntu I make and compile in 20.04 image like: ``` RUN apt-get update && apt-get install -y swig RUN cd /opt && wget https://github.com/openbabel/openbabel/archive/refs/tags/openbabel-3-1-1.tar.gz RUN...

I got some working with adding Eigen to Ubuntu image. There are still issues for some molecules where obabel will hang while try to run the distance geometry method. Does...

I guess since it can take a while it may be nice to log which iteration it is at to stdout.

Getting same error using this docker image `FROM nvidia/cuda:11.6.2-devel-ubuntu20.04` I also ran in the Dockerfile: ``` RUN apt-get update && DEBIAN_FRONTEND=noninteractive apt-get install -y cuda-toolkit-11-6 && apt-get update -y &&...

Thanks @peastman yes some packages are "forward" compat but I had to do what you said and made sure that only the conda version was cudatoolkit=11.6 and it worked.

Also is there a good way to look at the CSV files from the final simulations in Excel? The Greek letters look wonky for me. 

@Richards999 Are you using MacOS? So this is interesting. I was able to install Indigo2 nodes and load KNIME 4.7.1 no problem on Ubuntu 22.04 machine but ran into [this...

@Hong-Rui, I tested doing this on this tetrazole containing molecule `Cc1cc(-c2nn[nH]n2)ccc1OS(=O)(=O)c1cccc(-c2nnnn2C)c1` and then followed up with `Draw.MolsToGridImage` to see if it could still be drawn and I get `Unkekulized atoms:...

Sorry I didn't mention I wasn't using RGD and I was just using the smiles as a reference to `AssignBondOrdersFromTemplate`. Now I realize that it can't be drawn because when...

Not sure why my background is automatically black and I cannot change it? Must by an Rshiny thing.