ScanFilter

pydantic model openff.qcsubmit.workflow_components.ScanFilter[source]

A filter to remove/include molecules from the workflow who have scans targeting the specified SMARTS.

Important

Currently only checks against 1D scans.

Show JSON schema
{
   "title": "ScanFilter",
   "description": "A filter to remove/include molecules from the workflow who have scans targeting the specified SMARTS.\n\nImportant:\n    Currently only checks against 1D scans.",
   "type": "object",
   "properties": {
      "type": {
         "title": "Type",
         "default": "ScanFilter",
         "enum": [
            "ScanFilter"
         ],
         "type": "string"
      },
      "scans_to_include": {
         "title": "Scans To Include",
         "description": "Only molecules with SCANs covering these SMARTspatterns should be kept. This option is mutuallyexclusive with ``scans_to_exclude``.",
         "type": "array",
         "items": {
            "type": "string"
         }
      },
      "scans_to_exclude": {
         "title": "Scans To Exclude",
         "description": "Any molecules with scans covering these SMARTs willbe removed from the dataset. This option is mutallyexclusive with ``scans_to_include``.",
         "type": "array",
         "items": {
            "type": "string"
         }
      }
   }
}

Config

  • allow_mutation: bool = True

  • validate_assignment: bool = True

Fields

  • scans_to_exclude (Optional[List[str]])

  • scans_to_include (Optional[List[str]])

  • type (Literal['ScanFilter'])

Validators

  • _validate_mutally_exclusive » all fields

  • check_environments » scans_to_exclude

  • check_environments » scans_to_include

field type: Literal['ScanFilter'] = 'ScanFilter'
Validated by

  • _validate_mutally_exclusive

field scans_to_include: Optional[List[str]] = None

Only molecules with SCANs covering these SMARTspatterns should be kept. This option is mutuallyexclusive with scans_to_exclude.

Validated by

  • _validate_mutally_exclusive

  • check_environments

field scans_to_exclude: Optional[List[str]] = None

Any molecules with scans covering these SMARTs willbe removed from the dataset. This option is mutallyexclusive with scans_to_include.

Validated by

  • _validate_mutally_exclusive

  • check_environments

classmethod description()[source]

Returns a friendly description of the workflow component.

Return type

str

classmethod fail_reason()[source]

Returns a friendly description of why a molecule would fail to pass the component.

Return type

str

classmethod properties()[source]

Returns the runtime properties of the component such as parallel safe.

Return type

openff.qcsubmit.common_structures.ComponentProperties