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

RxnField

Lookup operators

  • hassubstruct
  • hassubstructfp
  • issubstruct
  • issubstructfp

Descriptor transforms

  • numreactants
  • numproducts
  • numagents

BfpField and SfpField

Lookup operators

  • tanimoto
  • dice