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Debug why we're flipping stereocenters in stereo-specified molecules #22

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jchodera opened this issue Nov 9, 2020 · 0 comments

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jchodera commented Nov 9, 2020

Examples:

    {
      "metadata": {
        "compound_id": "EDJ-MED-28ec730d-1",
        "smiles": "COCCC[C@]1(CCOc2c1cc(cc2)Cl)C(=O)Nc3cncc4c3cccc4",
        "experimental_data": {}
      },
      "microstates": [
        {
          "microstate_id": "EDJ-MED-28ec730d-1_1",
          "smiles": "COCCC[C@@]1(CCOc2c1cc(cc2)Cl)C(=O)Nc3cncc4c3cccc4"
        }
      ]
    },

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