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yigbt / deepFPlearn

Link molecular structures of chemicals (in form of topological fingerprints) with multiple targets
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Preparing for new version release #41

Open soulios opened 1 week ago

soulios commented 1 week ago
  1. Changed saving/loading and restrcited it to hdf5 weights files.
  2. Formatted output of the train/predict functions.
  3. Adjusted some tests based on the changes.
  4. Removed some redundant code around fingerprints.
  5. Added a prc-curve plot.