MongoChem Schema: Difference between revisions
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(Created page with "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. <source lang="Ja...") |
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"rotatable-bonds" : 0, | "rotatable-bonds" : 0, | ||
"vabc" : 89.95 | "vabc" : 89.95 | ||
}, | |||
"annotations" : { | |||
["john", Date(), "ran test #4 on phenol"] | |||
}, | }, | ||
"diagram" : BinData(0, "...") | "diagram" : BinData(0, "...") | ||
Revision as of 08:04, 18 September 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).