mol2chemfig, a tool for rendering chemical structures from molfile or SMILES format to LATE X code

Area of Science:

• Computational Chemistry
• Scientific Publishing

Background:

• Including chemical structures in LaTeX documents typically involves manual coding or external graphics.
• A gap exists in software for converting standard chemical file formats (molfile, SMILES) to LaTeX code.

Purpose of the Study:

• To develop a software tool that automates the conversion of chemical structures from molfile or SMILES formats into LaTeX source code.
• To facilitate the seamless integration of chemical diagrams into LaTeX documents.

Main Methods:

• Developed a Python program named mol2chemfig.
• The program generates output compatible with the chemfig LaTeX package.
• The tool is accessible via a web interface and for local installation.

Main Results:

• mol2chemfig successfully renders chemical structures from molfile and SMILES formats into LaTeX code.
• The generated code utilizes the chemfig package syntax for flexible structure and reaction mechanism descriptions.
• The program is freely available with documentation.

Conclusions:

• mol2chemfig addresses the need for automated chemical structure rendering in LaTeX.
• The software enhances the workflow for scientists preparing documents with chemical content.
• The tool promotes wider adoption of precise chemical representations in digital publications.