snurr-group/mofid

A system for rapid identification and analysis of metal-organic frameworks

MOFid

A system for rapid identification and analysis of metal-organic frameworks.

Please cite DOI: 10.1021/acs.cgd.9b01050 if you use MOFid in your work.

Objective

Supplement the current MOF naming conventions with a canonical, machine-readable identifier to facilitate data mining and searches. Accomplish this goal by representing MOFs according to their nodes + linkers + topology

Usage and Installation Instructions

There are three main ways in which you can use MOFid:

1. From your browser.
2. By compiling the MOFid source code and running it locally.
3. By using Singularity or Docker to run a pre-built image of the MOFid code locally.

Browser-Based MOFid

Visit https://snurr-group.github.io/web-mofid to quickly and easily run MOFid in your browser! No programming skills are required.

Compiling from Source

See compiling.md for how to compile and run MOFid from source.

Containerized MOFid

See singularity.md for how to run MOFid via a Singularity container.

Background and Troubleshooting

Please read the page here for a detailed background and for important tips/tricks to help troubleshoot any problematic scenarios.

Credits

This work is supported by the U.S. Department of Energy, Office of Basic Energy Sciences, Division of Chemical Sciences, Geosciences and Biosciences through the Nanoporous Materials Genome Center under award DE-FG02-17ER16362.

The MOFid command line and web tools are built on top of other open-source software projects:

• Open Babel cheminformatics toolkit
• eigen is bundled as a dependency for Open Babel
• Make, cmake, Node.js, and Emscripten provide the build infrastructure
• Systre (and webGavrog in the online tool) analyze crystal graph data to assign RCSR topology symbols for MOFs
• NGL Viewer is used to visualize MOF structures and components on the website
• Kekule.js enables users to draw molecule substructure queries in the searchdb web tool