CAS to SMILES Converter

Description

This Python script reads a CSV file containing CAS numbers, retrieves the corresponding SMILES (Simplified Molecular Input Line Entry System) strings using the PubChem database, and outputs a new CSV file with the SMILES added as a new column.

Author

• Yan Pan
• Contact: yanpan@zohomail.com

Features

• Batch Processing: Handles multiple CAS numbers in a single CSV file.
• Error Handling: Provides informative messages for missing CAS numbers or retrieval errors.
• Flexible Configuration: Allows specifying the column name that contains CAS numbers.

Installation

Prerequisites

• Python 3.x installed on your system.

Install Dependencies

Use pip to install the required Python libraries:

pip install pubchempy pandas