Write MOFid and MOFkey - Githubissues

snurr-group / mofid

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

https://snurr-group.github.io/mofid/

GNU General Public License v2.0

42 stars 24 forks source link

Write MOFid and MOFkey #14

Closed bbucior closed 5 years ago

bbucior commented 5 years ago

Closes #10

Updates the MOFid format to list metadata more clearly. Also implements the MOFkey format based on the InChIKey and saves these values when analyzing a folder of CIFs in bulk.