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added improved node and edge matching #61

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blakeo2 commented Jul 26, 2023

This looks great! There are two key things we are looking to add here:

  1. Potential use of SMILES for construction of querymol/Connectivity
  • This could start as an outline without stereochemistry and bond geometry for now, so long as we are maintaining atom/bond types
  • This will probably need to interface with openbabel to start
  1. Visual test of alignment
  • This should take place on with the use of jupyter notebooks. Let's shoot for 4 unique test cases, phosphoramidites, cinchonidine, box ligands, and alkene subset from SAD
  • Also need to test implementaiton of kabsch with either scipy (faster, less precise) or rmsd (slower, more precise) for each of the cases

Assuming this all goes through, then we can do some final edits to cut down comments/ formatting, and then we can pull into main!

As a note: the following could be a useful addition, but doesn't have to be a part of the first pull

  1. Atom/Bond comparison as callable functions to allow for custom queries (i.e. marking something that should not be pulled)

@blakeo2 blakeo2 closed this Nov 30, 2023
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blakeo2 commented Nov 30, 2023

Going to be pulled into the development branch instead

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