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Add tutorials and usage examples #119

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j-adamczyk opened this issue Apr 1, 2024 · 0 comments
Open

Add tutorials and usage examples #119

j-adamczyk opened this issue Apr 1, 2024 · 0 comments
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documentation Improvements or additions to documentation feature New feature to implement good first issue Good for newcomers

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@j-adamczyk
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We should add example usage of molecular fingerprints, in particular:

  1. Molecular property prediction (classification, regression, multioutput classification), with MoleculeNet and TDC benchmarks
  2. Visualization and clustering
  3. Virtual screening, e.g. with https://github.com/rdkit/benchmarking_platform

Those should also include computing fingerprints, tuning, and using parallelization. We should cover hashed fingerprints, descriptors, 3D variants with conformations etc.

@j-adamczyk j-adamczyk added documentation Improvements or additions to documentation good first issue Good for newcomers feature New feature to implement labels Apr 1, 2024
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Labels
documentation Improvements or additions to documentation feature New feature to implement good first issue Good for newcomers
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