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ipython notebook(s) to provide basic project description #67

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dww100 opened this issue Jun 13, 2018 · 0 comments
Open

ipython notebook(s) to provide basic project description #67

dww100 opened this issue Jun 13, 2018 · 0 comments
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enhancement presentation

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@dww100
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dww100 commented Jun 13, 2018

Basically reporting for all our projects involve:

  1. Picture of drugs
  2. Picture of protein/binding pocket
  3. Table with basic statistics
  4. Correlation plot
    We should be able to automate the production of this given a small number of files.

For TIES (and many ESMACS projects) the picture of the drugs should be MCS + labelled connection points and should be generated directly from mol2 files or an sdf.
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