Version 3.0 Projects

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Version 3.0 (Targeted ???)

  • Revisit classes, methods (eliminate deprecated methods, migrate some methods to/from base classes)
  • Atom indexing from 0 (i.e., all data finally indexed from 0)
  • Header reorganization (use minimal #include statements in public headers)
  • Generalization of OBBond class
    • Support for ionic bonds, hydrogen bonds, multi-center bonds, etc.
  • Generalization of queries (beyond just SMARTS matching)
  • Use of base libraries (e.g., Boost)
  • Reformulation of 0D stereochemistry