llnl / llnl/FAST

Training Data

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Dominant language
Python
Stars
92
Forks
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Description

Hello, Thank you for sharing your project. I cannot understand how to generate the training data but I see you already uploaded
sample_data/core_test.hdf.
And I don't know how you generated it and have no idea how to generate the 'pdbbind2016_refined_train.hdf' file I am trying to create.
Can you help me to get the details to generate HDF file from the raw pdbbind2016 zip file?

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First steps

  1. Read the whole issue, then the project's contributing guide.
  2. Comment on the issue to say you are picking it up — it saves two people doing the same work.
  3. Fork the repository and make your change on a branch.
  4. Open a pull request that references the issue number.

Research direction

Start by locating how sample_data/core_test.hdf is generated and whether the repository documents processing the raw pdbbind2016 ZIP. Trace the existing training-data entry point and compare its output with pdbbind2016_refined_train.hdf; done means the required commands and inputs are documented clearly enough to reproduce the file.

Written by the indexing model from the issue text.

Assessment

Tech stack
python
Domain
documentation, machine-learning
Issue type
Documentation
Difficulty
3/5
Estimated time
1-2 days
Activity status
Stale
Clarity
Needs clarification
Newbie friendliness
25/100

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