submit_conformers_workflow
Generate molecular conformations for property predictions by submitting a workflow that evaluates and filters 3D spatial arrangements of molecules.
Instructions
Submit a conformers workflow to generate molecular conformations.
Args: initial_molecule: SMILES string representing the molecule num_confs_considered: Total conformers to evaluate (default: 100) num_confs_taken: Conformers to retain after filtering (default: 50) rmsd_cutoff: RMSD threshold for uniqueness in Angstroms (default: 0.1) max_energy: Energy cutoff in kcal/mol for acceptance (default: 5.0) final_method: Quantum method for optimization (default: 'aimnet2_wb97md3') solvent: Solvent environment, name or SMILES (default: 'water', empty for gas phase) transition_state: Target transition state geometry (default: False) 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.
This workflow generates conformers (different 3D spatial arrangements of the same molecule) which is essential for accurate property predictions and understanding molecular flexibility.
Note: This is different from submit_conformer_search_workflow which performs conformational search with optimization. This workflow focuses on conformer generation and enumeration.
Returns: Workflow object representing the submitted workflow
Input Schema
| Name | Required | Description | Default |
|---|---|---|---|
| initial_molecule | Yes | SMILES string of the molecule for conformer generation | |
| num_confs_considered | No | Total number of conformers to evaluate during generation | |
| num_confs_taken | No | Number of conformers to retain after filtering | |
| rmsd_cutoff | No | Root mean square deviation threshold for conformer uniqueness (Angstroms) | |
| max_energy | No | Energy cutoff for accepting conformers (kcal/mol relative to lowest) | |
| final_method | No | Quantum method for final optimization: 'aimnet2_wb97md3', 'gfn2', 'gfn1' | aimnet2_wb97md3 |
| solvent | No | Solvent environment for calculations (name or SMILES). Empty string for gas phase | water |
| transition_state | No | Whether targeting transition state geometry | |
| name | No | Workflow name for identification and tracking | Conformers 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 |