Model field reference

A few custom model fields are provided, mapping to the chemical data types defined by the RDKit cartridge.

When fetched form the database, the python type of the model data attributes will match the corresponding RDKit class types, but for some fields additional data types may be used in assignment. For example, the value attributed to a MolField will be a Mol instance, and the value attributed to a ChemicalReaction will be a ChemicalReaction instance, but the values for these fields may be also assigned using a SMILES representation.

In trasferring data to and from the database, a binary representation is used for the fields supporting it.

Field types


class django_rdkit.models.MolField(**options)

A field representing an RDKit molecule. It may be assigned using a Mol instance or with a SMILES string. Molecules values can be also created using one of the database functions implemented by the RDKit cartridge.


class django_rdkit.models.RxnField(**options)

A field storing a ChemicalReaction instance. It is assigned and returned from the database as a SMILES reactions string.


class django_rdkit.models.BfpField(**options)

A bit vector fingerprint. It may be assigned using an ExplicitBitVect instance or with an update query using one of the implemented fingerprint functions.


class django_rdkit.models.SfpField(**options)

A sparse count vector fingerprint (SparseIntVect). Direct assignment of the SfpField field on the client side is not supported, the most practical way to assign values to the mapped table column is using an update query.