Mol2chemfig Web is a web interface built on top of Mol2chemfig program maintained by Prof. M. Palmer. The main goal of the project is to provide a user-friendly interface for generating and modifying chemical structures depicted in chemfig format for LaTeX documents. Web application includes the following features:

Integrated database search:

Finds an inquired coumpound by name and returns a smiles string.

Integrated Chemdoodle sketcher:

If a requested compound was not found in the database, a user draws the structure in the ChemDoodle sketcher and mol format will be generated.

Embeded pdfviewer:

After converting of smiles or mol format to chemfig, a pdf file with a resulted structure will be displayed in the pdfviewer.

"Select - Apply" functionality:

A user can modify the structure by selecting and applying desired options. A newly generated pdf displays all modifications. Currently ten options are present. Other options can be added upon request.

Live updates on chemfig code modifications:

A user can modify chemfig code directly (i.e. to change the angle of a bond or to change a functional group). Every single modification is synchronized with pdfviewer.

Local installation

If you want to run Mol2chemfig Web locally, you will need to install the following packages:

• Flask - pip install Flask

• Pubchempy - pip install pubchempy

• Python-indigo - sudo apt-get install python-indigo

• Pdflatex

Also, you will need to modify a path to mol2chemfig.sty file (m2pkg_path in mol2chemfig/pdfgen.py) in order to get a pdf file generated.

Acknowledgments

I would like to acknowledge the work of all the authors of programs/libraries (Chemfig, Mol2chemfig, ChemDoodle Web Components, PubchemPy, Indigo) I used to develop the web interface.

License

Mol2chemfig Web (web interface only) is licensed under version 3 of the GNU GENERAL PUBLIC LICENSE

Comments/suggestions/bug reports

Comments, suggestions, bug reports and constructive critic are very welcomed and can be sent to [email protected]