Jackson Burns
Jackson Burns
Hello, and thanks for the great tool! I am working on an package which generates plots for the user, and as implemented, `pylustrator` would be editing the source code of...
Not sure if this is exactly in scope, but Tim Cernak's group just published a great set of tutorials for programming applied to medicinal chemistry: - the paper: https://pubs.acs.org/doi/full/10.1021/acs.jchemed.3c00357 -...
I'll update this once the PR is ready for review based on what I put in the commit messages, but in short - - update the CI file - make...
- note that this is locked on a specific version of pytorch, pytorch scatter, and chemprop (down to the commit hash) - this only runs on CPU, but includes some...
## Description During an unrelated PR we started discussing how to best expose the devices for training to the CLI. This is a first pass at that. I'll go ahead...
Basically the title - as you can see in https://github.com/chemprop/chemprop/issues/265 we somehow last track a few years ago of what the `--crossval_index_file` is actually supposed to look like (it's used...
Resolves #2462
#2621 fixed the docs building but was not tested from forks or with PRs that do not update the docs, and in both cases the action now _looks_ like it...
PyDAS and PDQED were built with Python 3.7 and need to be rebuilt for Python 3.11 support. Ideally, this would happen with a nightly, automated build of the two packages...
The GitHub official upload/download action now supports retrieving from previous runs and cross-repository downloads (for RMG-database), would be good to switch the CI to use this instead of the third...