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"""
Calculate the conformers of a molecule using the Rowan API.
| Mode | Reckless | Rapid | Careful | Meticulous |
|-----------------------------------------------|----------|-------|---------|------------|
| Conformer generation program | RDKit | RDKit | CREST | CREST |
| Level of theory used for conformer generation | MMFF | MMFF | GFN-FF | GFN2-xTB |
| CREST Mode | | | quick | normal |
| ETKDG number of initial conformers | 200 | 300 | | |
| Initial energy cutoff (kcal/mol) | 10 | 15 | 10 | 15 |
| RMSD similarity cutoff (Å) | 0.25 | 0.10 | 0.00 | 0.00 |
| xTB screening max number of conformers | 50 | 100 | 150 | 500 |
| Final energy cutoff (kcal/mol) | 5 | 5 | 5 | 10 |
Rapid is recommended for most work.
See documentation at: https://docs.rowansci.com/science/workflows/conformers
"""
from stjames import Molecule
import rowan
# rowan.api_key = ""
# Run calculation remotely
result = rowan.submit_conformer_search_workflow(
initial_molecule=Molecule.from_smiles("CCOCC"),
)
print(result)