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default_db_layout.json
60 lines (60 loc) · 1.67 KB
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default_db_layout.json
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{
"columns": {
"cid": {
"SD_TAG": ["PUBCHEM_COMPOUND_CID"],
"DTYPE": "integer",
"NOT_NULL": true,
"PRIMARY_KEY": true
},
"InChI": {
"SD_TAG": ["PUBCHEM_IUPAC_INCHI"],
"DTYPE": "varchar",
"NOT_NULL": true
},
"InChIKey": {
"SD_TAG": ["PUBCHEM_IUPAC_INCHIKEY"],
"DTYPE": "varchar",
"NOT_NULL": true,
"WITH_INDEX": true
},
"InChIKey_1": {
"SD_TAG": ["PUBCHEM_IUPAC_INCHIKEY"],
"CREATE_LIKE": "lambda: __x: __x.split('-')[0]",
"DTYPE": "varchar",
"NOT_NULL": true,
"WITH_INDEX": true
},
"SMILES_CAN": {
"SD_TAG": ["PUBCHEM_OPENEYE_CAN_SMILES"],
"DTYPE": "varchar",
"NOT_NULL": true
},
"SMILES_ISO": {
"SD_TAG": ["PUBCHEM_OPENEYE_ISO_SMILES"],
"DTYPE": "varchar",
"NOT_NULL": true
},
"xlogp3": {
"SD_TAG": ["PUBCHEM_XLOGP3", "PUBCHEM_XLOGP3_AA"],
"DTYPE": "real",
"NOT_NULL": false
},
"exact_mass": {
"SD_TAG": ["PUBCHEM_EXACT_MASS"],
"DTYPE": "real",
"NOT_NULL": true,
"WITH_INDEX": true
},
"molecular_formula": {
"SD_TAG": ["PUBCHEM_MOLECULAR_FORMULA"],
"DTYPE": "varchar",
"NOT_NULL": true,
"WITH_INDEX": true
},
"molecular_weight": {
"SD_TAG": ["PUBCHEM_MOLECULAR_WEIGHT"],
"DTYPE": "real",
"NOT_NULL": true
}
}
}