MongoChem Schema: Difference between revisions

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Line 33: Line 33:
   "name" : "C15H6N1S.39.86.sp.upbe10.tv.n.s",
   "name" : "C15H6N1S.39.86.sp.upbe10.tv.n.s",
   "model" : "MM//BP86/STO-6G",
   "model" : "MM//BP86/STO-6G",
   "energy : {
   "energy" : {
     "total" : -1923.12,
     "total" : -1923.12,
     "alpha" : {
     "alpha" : {
Line 40: Line 40:
       "gap" : 0.2  
       "gap" : 0.2  
     },
     },
     "beta: : {
     "beta" : : {
       "homo" : -0.3,
       "homo" : -0.3,
       "lumo" : -0.1,
       "lumo" : -0.1,
Line 46: Line 46:
     },
     },
   },
   },
   totalDipoleMoment: 3.3101,
   "totalDipoleMoment" : 3.3101,
   sSquaredValue: 21
   "sSquaredValue" : 21
}
}
</source>
</source>

Revision as of 10:48, 20 December 2012

This page describes the schema for the mongo database used by ChemData.

Molecules Collection

The data is stored in a format similar to Chemical JSON.

{ 
  "name" : "phenol"
  "atomCount" : 13,
  "heavyAtomCount" : 7,
  "formula" : "C6H6O",
  "inchi" : "InChI=1S/C6H6O/c7-6-4-2-1-3-5-6/h1-5,7H",
  "inchikey" : "ISWSIDIOOBJBQZ-UHFFFAOYSA-N",
  "descriptors" : {
    "tpsa" : 20.2,
    "xlogp3" : 0,
    "mass" : 94.11,
    "rotatable-bonds" : 0,
    "vabc" : 89.95
  },
  "annotations" : {
      ["john", Date(), "ran test #4 on phenol"]
  },
  "diagram" : BinData(0, "...")
}

The data is indexed by inchikey (unique) and heavyAtomCount (non-unique).

QChem Collection

{ 
  "moleculeId" : "4ffef58953f0182db0000000",
  "name" : "C15H6N1S.39.86.sp.upbe10.tv.n.s",
  "model" : "MM//BP86/STO-6G",
  "energy" : {
    "total" : -1923.12,
    "alpha" : {
      "homo" : -0.3,
      "lumo" : -0.1,
      "gap" : 0.2 
    },
    "beta" : : {
      "homo" : -0.3,
      "lumo" : -0.1,
      "gap" : 0.2 
    },
  },
  "totalDipoleMoment" : 3.3101,
  "sSquaredValue" : 21
}