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.
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.
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.
Mol2chemfig Web (web interface only) is licensed under version 3 of the GNU GENERAL PUBLIC LICENSE
Comments, suggestions, bug reports and constructive critic are very welcomed and can be sent to py.chemist@gmail.com