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isayev / ANI1_dataset

A data set of 20 million calculated off-equilibrium conformations for organic molecules
MIT License
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Small changes to make running example_data_sampler.py easier #11

Closed collvey closed 2 years ago

collvey commented 2 years ago

Changes:

  1. Use a relative path to import pyanitools
  2. Use a path relative to example_data_sampler.py script to load test data
  3. Change example script test dataset name to match the h5 file in benchmark/ directory
  4. Remove the usage of a deprecated .value attribute in h5py

Verification:

Used this Colab to verify loading benchmark test data was correct: https://colab.research.google.com/drive/1vd9Z0i45sKOq-y5snegP1M5dyPjokjKn#scrollTo=BXlStLJUCKdT

isayev commented 2 years ago

Thanks a lot for your contribution!