Field Lookups¶
MolField¶
Lookup operators¶
hassubstructissubstructexact
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()
hbahbdnumatomsnumheavyatomsnumrotatablebondsnumheteroatomsnumringsnumaromaticringsnumaliphaticringsnumsaturatedringsnumaromaticheterocyclesnumaliphaticheterocyclesnumsaturatedheterocyclesnumaromaticcarbocyclesnumaliphaticcarbocyclesnumsaturatedcarbocyclesamwlogptpsafractioncsp3chi0vchi1vchi2vchi3vchi4vchi0nchi1nchi2nchi3nchi4nkappa1kappa2kappa3murckoscaffold