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    • Xavier Robin's avatar
      feat: limit number of symmetries · 8e4c441c
      Xavier Robin authored
      Some ligands like YUT (in CAMEO 2023-12-30_00000023/8G9C) have a huge
      number of isomorphic mappings and cause CAMEO to run out of time in the
      scoring (and fail horribly). This allows to limit how much time is spent
      listing all the isomorphisms. 100000 (1e5) seems reasonable and ensures
      the scoring completes in minutes. Computing RMSD with SCRMSD is a bit
      faster and 1000000 (1e6) should be OK.
      
      New unassignment reasons are introduced as well.
      Unverified
      8e4c441c
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