Paramus Catalog

Cloud Rowan pKa

cloud_rowan_pka
preview Property Prediction cloud rowan

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Predict microscopic pKa values for a molecule (SMILES) using Rowan's pKa workflow.

Preview. This tool is available but has not yet completed Paramus output verification. Treat results as provisional.

Parameters

NameTypeRequiredDescription
smiles string yes Molecule SMILES
name string no Workflow name

Examples

pKa of phenol

Prompt: “Predict the pKa of phenol.”

Usage notes

  • REQUIRES API KEY: Set rowan_api_key in Paramus settings.
  • Get a key at https://labs.rowansci.com/account/api-keys
  • Calculation typically completes in 30-90 s.
cloudphenolpkarowansmiles