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0.1.5rc1

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@timbernat timbernat released this 17 Jan 04:05
v0.1.5rc1
11f0057
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Minor feature cleanup and improvements to kekulization handling and chemical database query services

  • Greatly expanded robustness of smileslib.chemdbqueries:
    • Reimplemented core via Strategy pattern and provided concrete implementations for
    • Added capability to check is services are online prior to attempting query
    • Compiled comprehensive lists of queryable chemical properties and namespaces for each implementations
    • Added service-agnostic get_chemical_property() wrapper for convenience
      *Provided greater control over Kekulization in RDKit-derived functionality
    • Added enable_kekulized_drawing() and disble_kekulized_drawing() config methods to rdutils.rdkdraw
      -* Made rdkdraw imported at toplevel rdutils
    • Added flag to disable Kekulization in SMILES string expansion (polymers.monomers.specification.expanded_SMILES(...))
  • Added procrustean_string(...) function to genutils.textual.prettyprint (related to PROCRUSTES algorithm implemented in .polymers for copolymer sequencing)
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