rapodaca / dialect

Documenting a subset of the SMILES language.
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Introduce subvalence #30

Closed rapodaca closed 2 years ago

rapodaca commented 2 years ago

The Pruning section (#10) needs to reference the algorithm for subvalence. Unfortunately, that is currently equated to the virtual hydrogen algorithm. This makes it very hard to talk about pruning and the full implicit hydrogen algorithm.

This can be resolved with the following changes:

  1. move Delocalization Subgraph after Constitution
  2. Rename Implicit Hydrogens to Subvalence
  3. make appropriate changes to Subvalence. This will probably mean saving some material and creating new material.
  4. Add Implicit Hydrogens immediately after Subvalence. This section should present the full algorithm for implicit hydrogen calculation, accounting for atom selection.