BJWiley23

Well seems Shiny hasn't caught up to some HTML5 stuff. They do not give `id` selector attributes to canvas so you can change them all with something like. ``` tags$style(HTML("...

You need to make sure that both pdb2pqr and apbs are actually running, else there will not be any files for multivalue to run on. First try to see what...

Ah now I remember. With the newer pdb2pqr tools it's not enough to get an APBS input file (*.in) file just by using the command `--apbs-input` but you actually need...

Also I am going to try to utilize the pre-processing of Masif to run some machine learning on molecular gas tunneling in dioxygenases. Similar to what CAVER3.0 does but utilizing...

Very cool. You will learn the biology in time if you choose to continue your career in computation drug design. I'll keep in touch in case I have any questions...

Things are changing fast in python, pytorch, keops. Need to remember they started this in 2019...

So this mean that dMaSIF doesn't to the radial grid system of mapping radii and theta generated neighbhood patches like MaSIF, summary is the picture below and mapping saying for...

If you use the `output_patch_coords` after and uncomment out the debug code in `compute_polar_coordinates` from MaSIF (you can also extract subpatch charges if you want) i get test patches that...

THanks, I got it to install with `gxx_linux-64 11.3.0`, `pytorch-gpu` from channel `pytorch` and general `cudatoolkit`. There are some issues (gaps) I am seeing now between @jharrymoore/openmmtools (MACE) and openmm...

It's Tencent. Not likely going to get any help or assistance from them :(