Database functions¶
Most of the database functions implemented by the cartridge are also exposed through the django api and may be used to convert and create values, or in annotation and aggregate expressions:
result = MoleculeModel.objects.aggregate(avg_amw=Avg(AMW('molecule')))
For consistency, all function names are defined as uppercase (this is not probably the prettiest solution, but it’s easy to remember and unlikely to produce name clashes).
Functions¶
HBA
HBD
NUMATOMS
NUMHEAVYATOMS
NUMROTATABLEBONDS
NUMHETEROATOMS
NUMRINGS
NUMAROMATICRINGS
NUMALIPHATICRINGS
NUMSATURATEDRINGS
NUMAROMATICHETEROCYCLES
NUMAROMATICCARBOCYCLES
NUMALIPHATICCARBOCYCLES
NUMSATURATEDCARBOCYCLES
AMW
LOGP
TPSA
FRACTIONCSP3
CHI0V
CHI1V
CHI2V
CHI3V
CHI4V
CHI0N
CHI1N
CHI2N
CHI3N
CHI4N
KAPPA1
KAPPA2
KAPPA3
MURCKOSCAFFOLD
MOL
MOL_FROM_SMILES
MOL_FROM_SMARTS
MOL_FROM_CTAB
QMOL
QMOL_FROM_SMILES
QMOL_FROM_SMARTS
MOL_TO_SMILES
MOL_TO_SMARTS
MOL_TO_CTAB
MOL_INCHI
MOL_INCHIKEY
MOL_FORMULA
IS_VALID_SMILES
IS_VALID_SMARTS
IS_VALID_CTAB
NUMREACTANTS
NUMPRODUCTS
NUMAGENTS
REACTION
REACTION_FROM_SMILES
REACTION_FROM_SMARTS
REACTION_FROM_CTAB
REACTION_TO_SMILES
REACTION_TO_SMARTS
REACTION_TO_CTAB
REACTION_DIFFERENCE_FP
REACTION_STRUCTURAL_BFP
MORGAN_FP
MORGANBV_FP
FEATMORGAN_FP
FEATMORGANBV_FP
RDKIT_FP
ATOMPAIR_FP
ATOMPAIRBV_FP
TORSION_FP
TORSIONBV_FP
LAYERED_FP
MACCS_FP
TANIMOTO_SML
DICE_SML
TVERSKY_SML
TANIMOTO_DIST
DICE_DIST
Aggregates¶
FMCS