I had lumped all of the documentation updates into one issue when there were really two.
Example, API, and general writing feedback which was a part of issue #25
More extensive update including a better introduction and explanation of the problem chemper solves (this issue)
Below is a list of things to think about provided by @jmaat way back in June.
[ ] make sure to start with the really broad motivation
[ ] Very clear definition of atom typing and chemical perception, why this is so important to MD/compchem
[ ] point to other potential uses.
[ ] define/pick a better word for molecular subgraph
[ ] add more justification to chemper intro, bash atom types, etc
[ ] make a backstory/history/OFF_connection/big picture/ section
[ ] define combinatorial problem and smirks space
[ ] move smarty/smirky background here
From David (originally in issue #25)
[ ] Intro: "Then will automatically generate reasonable SMIRKS patterns matching clustering of molecular subgraphs," missing subject. Also add Jessica under contributors as she's helping with docs at least?
README
[ ] more explicit why we are interested in this at the top
I had lumped all of the documentation updates into one issue when there were really two.
chempersolves (this issue)Below is a list of things to think about provided by @jmaat way back in June.
From David (originally in issue #25)
README