submit_descriptors_workflow
Calculate molecular descriptors including physical properties, electronic properties, and structural features for chemical compounds using Rowan's computational chemistry platform.
Instructions
Submit a molecular descriptors calculation workflow using Rowan v2 API.
Args: initial_molecule: SMILES string or molecule object for descriptor calculation 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.
Calculates a comprehensive set of molecular descriptors including:
Physical properties (MW, logP, TPSA, etc.)
Electronic properties (HOMO/LUMO, dipole moment, etc.)
Structural features (rotatable bonds, H-bond donors/acceptors, etc.)
Topological indices
Returns: Workflow object representing the submitted workflow
Example: # Basic descriptor calculation result = submit_descriptors_workflow( initial_molecule="CC(=O)Nc1ccc(O)cc1" )
# For complex molecule
result = submit_descriptors_workflow(
initial_molecule="CN1C=NC2=C1C(=O)N(C(=O)N2C)C",
name="Caffeine Descriptors"
)This workflow typically takes 10-30 seconds to complete.
Input Schema
| Name | Required | Description | Default |
|---|---|---|---|
| initial_molecule | Yes | SMILES string of the molecule to calculate descriptors for | |
| name | No | Workflow name for identification and tracking | Descriptors 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 |