OpenFF QCSubmit documentation

StandardConformerGenerator

pydantic model openff.qcsubmit.workflow_components.StandardConformerGenerator

Standard conformer generator using the OFFTK and the back end toolkits.

Show JSON schema

{
   "title": "StandardConformerGenerator",
   "description": "Standard conformer generator using the OFFTK and the back end toolkits.",
   "type": "object",
   "properties": {
      "type": {
         "title": "Type",
         "default": "StandardConformerGenerator",
         "enum": [
            "StandardConformerGenerator"
         ],
         "type": "string"
      },
      "rms_cutoff": {
         "title": "Rms Cutoff",
         "description": "The rms cut off in angstroms to be used when generating the conformers. Passing None will use the default in toolkit of 1.",
         "type": "number"
      },
      "max_conformers": {
         "title": "Max Conformers",
         "description": "The maximum number of conformers to be generated per molecule.",
         "default": 10,
         "type": "integer"
      },
      "clear_existing": {
         "title": "Clear Existing",
         "description": "If any pre-existing conformers should be kept.",
         "default": true,
         "type": "boolean"
      }
   }
}

Config

• allow_mutation: bool = True

• validate_assignment: bool = True

Fields

• clear_existing (bool)

• max_conformers (int)

• rms_cutoff (Optional[float])

• type (Literal['StandardConformerGenerator'])

field type: Literal['StandardConformerGenerator'] = 'StandardConformerGenerator'

field rms_cutoff: Optional[float] = None

The rms cut off in angstroms to be used when generating the conformers. Passing None will use the default in toolkit of 1.

field max_conformers: int = 10

The maximum number of conformers to be generated per molecule.

field clear_existing: bool = True

If any pre-existing conformers should be kept.

classmethod description()

Returns a friendly description of the workflow component.

Return type

str

classmethod fail_reason()

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

Return type

str

classmethod properties()

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

Return type

openff.qcsubmit.common_structures.ComponentProperties