Open Babel class library in python: conversion and operation guide for multiple molecular formats

The Open Babel library in Python is a powerful open source tool for conversion and operation between different molecular formats.This guide will provide you with a detailed introduction to how to use the Open Babel library and explain the complete configuration of the programming code. Open Babel is a cross -platform chemical tool package written in C ++, which supports multiple molecular file formats, including SMILES, Inchi, MOL, PDB, and so on.By using the Open Babel library, you can easily convert one molecular format into another molecular format, or perform various operations on the molecule, such as calculating descriptors, building a two -dimensional and three -dimensional structure, molecular alignment, and so on. First, you need to install the Open Babel library in your Python environment. You can use the following command: pip install openbabel After the installation is completed, you can start writing the Python program and use the Open Babel library for molecular format conversion and operation.Below is an example program, demonstrate how to convert a molecular file from Smiles format to mol format: python import openbabel as ob def convert_molecule(input_file, output_file): # Create an Open Babel molecular object mol = ob.OBMol() # Read the molecule from the smiles file conv = ob.OBConversion() conv.SetInFormat("smi") conv.SetOutFormat("mol") conv.ReadFile(mol, input_file) # Write the molecules into the mol file conv.WriteFile(mol, output_file) # Call the conversion function convert_molecule("input.smi", "output.mol") In the above code, we first created a `Obmol` object, which is the main object of the molecule in the Open Babel library.We then read the molecular of the Smiles format into the `Obmol` object.Next, we use the same `ObconVersion` object to write the molecules into the Mol file. The above is just an example. You can improve and expand the code according to your needs. In addition to the conversion of the molecular format, the Open Babel library also provides many other functions, such as descriptive calculation, molecular alignment, chemical reactions, and compound production.You can learn more about these functions by checking the official documentation of the Open Babel library. To sum up, using the Open Babel library in Python, you can easily convert and operate between multiple molecular formats.Through the example code and related configuration provided in this guide, you can start using the Open Babel library to process chemical data and apply it to your project.