Field Lookups¶
MolField¶
Lookup operators¶
hassubstruct
issubstruct
exact
Descriptor transforms¶
Most of the molecular descriptor functions defined by the cartridge are also
available as transform operators. To ease the mnemonics, the name of these operators is based on the original function name, deprived of the mol_
prefix (mol_hba
becomes hba
) and following the usual django conventions all names are lowercase. For example:
# count all compounds with AMW above a provided threshold value
CompoundModel.objects.filter(molecule__amw__gt=threshold).count()
hba
hbd
numatoms
numheavyatoms
numrotatablebonds
numheteroatoms
numrings
numaromaticrings
numaliphaticrings
numsaturatedrings
numaromaticheterocycles
numaliphaticheterocycles
numsaturatedheterocycles
numaromaticcarbocycles
numaliphaticcarbocycles
numsaturatedcarbocycles
amw
logp
tpsa
fractioncsp3
chi0v
chi1v
chi2v
chi3v
chi4v
chi0n
chi1n
chi2n
chi3n
chi4n
kappa1
kappa2
kappa3
murckoscaffold