Discussions on Algorithms

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Algorithms we need to agree upon

  • Adding hydrogens and bond orders to structures without them
  • Assigning connectivity from 3D coordinates
  • Assigning "hybridization" from 3D coordinates
  • Assigning "aromaticity" from connection table with formal bond orders
  • Interconversion of stereochemical representations
Retrieved from "http://blueobelisk.sourceforge.net/wiki/Discussions_on_Algorithms"
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