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PolyatomicGeometrySMILE

Overview

PolyatomicGeometrySMILE is an interface that enables users to pass a SMILES string as input and select a particular kind of polyatomic complex they want to instantiate.

  • "abstract" → AbstractComplex.
  • "force-field" → ForceComplex.
  • "quantum" → QuantumComplex
  • "quantum-waves" → QuantumWavesComplex.
  • Must be a valid/well-formed SMILE string.

Each of these polyatomic complexes has its own specialized methods.

Primary Method

  • smiles_to_geom_complex() → Converts SMILES representation into a polyatomic complex.

Usage Example

Polyatomic Complexes Interface
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from polyatomic_complexes.src.complexes import PolyatomicGeometrySMILE

# Initialize with a SMILES string
gm = PolyatomicGeometrySMILE(smile="CC(=O)OC", mode="quantum")

# Convert to geometric complex
quantum_mol = gm.smiles_to_geom_complex()