StereoChemDecoder 0.1.0

A Python package to detect chiral centers and E/Z double bonds in SMILES strings.

StereoChemDecoder

A Python package to detect chiral centers and E/Z double bonds in SMILES strings using RDKit.

Installation

Install the package using pip (RDKit must be installed separately):

pip install StereoChemDecoder

Usage

from StereoChemDecoder import StereoChemDecoder

# Initialize the decoder
decoder = StereoChemDecoder()

# Detect chiral centers
chiral_centers = decoder.detect_chirality("CC(C(=O)O)O")  # Lactic Acid
print(f"Chiral Centers: {chiral_centers}")  # e.g., [(2, '?')]

# Detect E/Z double bonds
ez_bonds = decoder.detect_ez("C/C=C/C") # Trans-2-Butene
print(f"E/Z Double Bonds: {ez_bonds}")  # e.g., [(1, 1, 2)]

Requirements

• Python 3.7+
• RDKit (>=2023.3.1)

License MIT License (see LICENSE file).