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Update intro in Docs #42

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bannanc opened this issue Oct 15, 2018 · 0 comments
Open
10 tasks

Update intro in Docs #42

bannanc opened this issue Oct 15, 2018 · 0 comments
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enhancement New feature or request

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@bannanc
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bannanc commented Oct 15, 2018

I had lumped all of the documentation updates into one issue when there were really two.

  1. Example, API, and general writing feedback which was a part of issue Doc cleanup #25
  2. 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
@bannanc bannanc added the enhancement New feature or request label Oct 15, 2018
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