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Tool integrations, database additions
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@tjkessler tjkessler released this 28 Jan 02:54
· 314 commits to master since this release
2.1.0
7360c08
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Learn about vigilant mode.
  • Integrated various tools:
    • Database creation tool (wrappers for Open Babel, PaDEL-Descriptor)
    • Using project tool (supply text w/ molecules, ECNet .prj file)
    • Get SMILES from molecule name (PubChemPy)
    • Convert SMILES to MDL/SDF
    • Convert MDL/SDF to QSPR descriptors
  • Added unit tests for database creation tool, using project tool
  • Removed command line tools (integrated, above)
  • Added various databases:
    • Cloud point
    • Pour point
    • Yield sooting index
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