#703 Ullman/VF substructure and identity matching + Stereo

Accepted
closed
nobody
None
master
1
2013-12-18
2013-11-09
John May
No

Adds substructure/identity matching using VF and Ullmann algorithms. Might add another (FAST-ON which speeds up Ullmann). Both implementations are lazy and abstracted over using a new 'Pattern' API. I intend to integrating the existing parts (i.e. UIT/SMARTSQueryTool) to use this single API should provide a lot simplified interaction and matching.

branch: feature/isomorphisms

Next up... stereo matching

Discussion

  • John May

    John May - 2013-11-10
    • summary: Ullman/VF substructure and identity matching --> Ullman/VF substructure and identity matching + Stereo
     
  • John May

    John May - 2013-11-10

    Now with 100% more stereochemistry. Doesn't currently handle MCS but substructure and identity stereo-checking is done post mapping so we can adapt it to be used with the UIT and SMSD also. Technically more efficient to do it in the mapper but it's a little more modular to it separately and the performance hit is minimal.

     
  • John May

    John May - 2013-12-18
    • status: open --> closed
    • Group: Needs_Review --> Accepted
     
  • John May

    John May - 2013-12-18

    Applied

     

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