submit_ion_mobility_workflow
Submit a workflow to predict collision cross-section values for ion mobility mass spectrometry using conformational averaging and theoretical calculations.
Instructions
Submit an ion mobility (CCS) prediction workflow using Rowan v2 API.
Args: initial_molecule: SMILES string of the molecule for collision cross-section prediction temperature: Temperature in Kelvin for CCS calculation (default: 300K) protonate: Whether to automatically protonate the molecule (default: False) do_csearch: Whether to perform conformational search (default: True) do_optimization: Whether to optimize geometry (default: True) name: Workflow name for identification and tracking folder_uuid: UUID of folder to organize this workflow. Empty string uses default folder. max_credits: Maximum credits to spend on this calculation. 0 for no limit.
Predicts collision cross-section (CCS) values for ion mobility mass spectrometry using conformational averaging and theoretical calculations. Useful for:
Validating experimental IM-MS data
Predicting CCS values for method development
Structural characterization of biomolecules
Returns: Workflow object representing the submitted workflow
Examples: # Pyridinium CCS result = submit_ion_mobility_workflow( initial_molecule="c1ccccn1", protonate=True, name="pyridinium CCS" )
Input Schema
| Name | Required | Description | Default |
|---|---|---|---|
| initial_molecule | Yes | SMILES string of the molecule for ion mobility prediction | |
| temperature | No | Temperature in Kelvin for CCS calculation | |
| protonate | No | Whether to automatically protonate the molecule | |
| do_csearch | No | Whether to perform conformational search before CCS calculation | |
| do_optimization | No | Whether to optimize molecular geometry before CCS calculation | |
| name | No | Workflow name for identification and tracking | Ion-Mobility Workflow |
| folder_uuid | No | UUID of folder to organize this workflow. Empty string uses default folder | |
| max_credits | No | Maximum credits to spend on this calculation. 0 for no limit |