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Design robust plotter for visualizing sampled space #55

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ipendlet opened this issue Jun 18, 2019 · 1 comment
Open

Design robust plotter for visualizing sampled space #55

ipendlet opened this issue Jun 18, 2019 · 1 comment
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enhancement New feature or request good first issue Good for newcomers help wanted Extra attention is needed

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@ipendlet
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Using the hooks setup in the existing xlsx front end, plotter_on option, design a robust visualization which can be triggered by the user.

The code should be inserted at capture/generator/generate/ in the functions expgen and cpexpgen . The visualization should focus first on the expgen code enabling a performer to see the points plotted in the chemical space (with or without an overlay of the available chemical space bounding boxes). Having an instance of this plot saved by the user available for automatic upload to google drive / storage as a default for the run would be an added feature.

Long term goal would be to enable interactive plotting for visualizing multiple chemical dimensions for more complex reactivity with radio buttons or pull down menus for selecting to compounds to be plotted.

The cpexpgen is likely to large for plotting, but this would be a nice compliment to the challenge problem work.

@ipendlet ipendlet assigned ipendlet and unassigned ipendlet Jun 18, 2019
@ipendlet ipendlet added enhancement New feature or request good first issue Good for newcomers labels Jun 18, 2019
@ipendlet ipendlet modified the milestone: September (3 month goals) Jun 18, 2019
@ipendlet ipendlet added the help wanted Extra attention is needed label Jun 18, 2019
@ipendlet
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This can likely be modeled after code being used on escalation. Seems like a good reuse of code that is being developed elsewhere.

Might think about tabling this issue.

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Labels
enhancement New feature or request good first issue Good for newcomers help wanted Extra attention is needed
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