BespokeFit documentation

openff-bespokefit

openff.bespokefit.executor.services.fragmenter.models.FragmenterPOSTBody

model openff.bespokefit.executor.services.fragmenter.models.FragmenterPOSTBody

Bases: BaseModel

The object model expected by a POST request.

Fields

• cmiles (str)

• fragmenter (Optional[Union[openff.fragmenter.fragment.WBOFragmenter, openff.fragmenter.fragment.PfizerFragmenter]])

• target_bond_smarts (Optional[List[str]])

field cmiles: str [Required]

The CMILES representation of the molecule to fragment.

field fragmenter: Optional[Union[openff.fragmenter.fragment.WBOFragmenter, openff.fragmenter.fragment.PfizerFragmenter]] [Required]

The fragmentation engine to use.

field target_bond_smarts: Optional[List[str]] [Required]

A list of SMARTS patterns that should be used to identify the bonds within the parent molecule to grow fragments around. Each SMARTS pattern should include two indexed atoms that correspond to the two atoms involved in the central bond.