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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

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Write more formats #10

Closed bbucior closed 5 years ago

bbucior commented 5 years ago

bin/sbu.exe needs to export a few more pieces of data:

InChIKeys of unique linkers (in the NoSBU subdirectory?). Possibly as a new Deconstructor method called GetJSON
Unique SBU's would be useful for analysis
Properly handling these files in extract_folder.sh

bbucior commented 5 years ago

As part of this feature branch, I will also update the MOFid metadata stored in the SMILES "title" field to reflect the new format presented in group meeting, which will improve readability and parsing. This branch should also differentiate between MOFid and MOFkey--thus it should probably be implemented after addressing #6