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Re-Add fingerprint matrix generation in notebook 01 #24

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JochenSiegWork opened this issue Jun 14, 2024 · 1 comment
Closed

Re-Add fingerprint matrix generation in notebook 01 #24

JochenSiegWork opened this issue Jun 14, 2024 · 1 comment
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status: completed Issue that was successfully solved type: documentation Improvements or additions to documentation

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@JochenSiegWork
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In #4 Nick-Mul pointed to the comment in the 01 notebook: "Instead of training a machine learning model, we can also compose the elements to make a pipeline that computes the molecular fingerprint matrix.". I forgot to delete this comment in a refactoring where I removed this particular example. However, having this particular example seems to be interesting to our users. We should re-add it in notebook 01.
@c-w-feldmann c-w-feldmann added type: documentation Improvements or additions to documentation status: backlog Things we will work on, but not right now labels Jun 14, 2024
JochenSiegWork added a commit that referenced this issue Jul 1, 2024
@JochenSiegWork
notebooks: re-add fingerprint matrix generation
d7459d2 
    - Re-add an example that shows how to generate a
      feature matrix of fingerprints.
    - This fixes issue #24
JochenSiegWork added a commit that referenced this issue Jul 5, 2024
@JochenSiegWork
notebooks: re-add fingerprint matrix generation
fd4ceca 
    - Re-add an example that shows how to generate a
      feature matrix of fingerprints.
    - This fixes issue #24
JochenSiegWork added a commit that referenced this issue Jul 8, 2024
@JochenSiegWork
notebooks: re-add fingerprint matrix generation
2b8cc6e 
    - Re-add an example that shows how to generate a
      feature matrix of fingerprints.
    - This fixes issue #24
JochenSiegWork added a commit that referenced this issue Jul 11, 2024
@JochenSiegWork
Notebook changes (#35)
202ca22 
* notebooks: re-add fingerprint matrix generation

    - Re-add an example that shows how to generate a
      feature matrix of fingerprints.
    - This fixes issue #24

* notebooks: hyperopt change cluster size plot to log scale

    - Change the y-axis in the cluster size plot to log
      scale. This should make the plot easier to read.

* notebooks: black formatting

* notebooks: add custom pipeline elements
@JochenSiegWork
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Solved and merged #35

@c-w-feldmann c-w-feldmann added status: completed Issue that was successfully solved and removed status: backlog Things we will work on, but not right now labels Aug 6, 2024
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@c-w-feldmann @JochenSiegWork