Eugene Kwan

icon indicating a website link https://ekwan.github.io/ icon indicating an email [email protected]

icon company Merck Research Laboratories icon location Boston, MA icon location I'm an organic chemist with expertise in mechanistic analysis, NMR spectroscopy, and computational methods.

Results 4 comments of Eugene Kwan

param_gfn0-xtb.txt not findable in conda install

If loading from conda, set XTBHOME to .../miniconda3/envs/whatever/share/xtb.

Import Error [BUG]

Tried it and it seemed to work, though it took a while to load. Thanks for fixing it!

pdoc is back!

Wooooooo! Thanks for working on this project!

No module named umap

Did you pip install umap-learn? pip install umap installs something else.