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Bug fixes, tool additions

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@tjkessler tjkessler released this 22 Jan 01:38
· 337 commits to master since this release
2.0.1
d6b6bb9
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Learn about vigilant mode.
  • Fixed bug where Server.train() did not obtain shuffled sets from its DataFrame if the user is shuffling sets for each candidate neural network
  • Server._sets is now public instead of private
  • Removed unnecessary import in ecnet\model.py
  • Added a suite of tools for creating an ECNet-formatted database:
    • tools\create_ecnet_db.py (aggregates SMILES, QSPR descriptors for database creation)
    • tools\name_to_smiles.py (uses PubChemPy to obtain SMILES strings for supplied molecule names)
    • tools\smiles_to_qspr.py (generates QSPR descriptors from SMILES strings using Open Babel and PaDEL-Descriptor)
    • added version of PaDEL-Descriptor
    • added how-to-use documentation (tools\README.md)
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