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tobacco-mofs / tobacco_3.0

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ToBaCCo creates MOFs with all organic nodes #11

Closed tdpham2 closed 4 years ago

tdpham2 commented 4 years ago

Description

ToBaCCo occasionally creates MOFs with all organic nodes.

To Reproduce For example, I used the following template, nodes and edges provided in templates_database, nodes_database and edges_database:

Template: kkm.cif Nodes: 3c_triazine_Ch.cif and 6c_bicyclooctane_Ch.cif Edges: 1B_1TrU.cif and 2B_4F_Ch.cif

With ToBaCCo default settings (no change to tobacco.py and configuration.py), this generates 4 MOFs with all organic nodes.

rytheranderson commented 4 years ago

If the SINGLE_METAL_MOFS_ONLY =False in configuration.py no cifs are written using the above building blocks and template. If SINGLE_METAL_MOFS_ONLY=True there is no check for all-organic structures (this allows users to build COFs and POCs, etc.). Please raise another issue if you find an instance were SINGLE_METAL_MOFS_ONLY=True and all-organic structures are written.