Topologically Based Crystal Constructor (ToBaCCo)
Project description
ToBaCCo MOF
useage
from tobacco import run_tobacco
node = "./database/example/nodes/examplecif"
edge = "./database/example/edges/examplecif"
template = "./database/example/templates/example.cif"
run_tobacco(template, [node], [edge], save_path)
- node: CIF file of metal node
- edge: CIF file of linker
- template: CIF file topology
- save_path: the path for construction of MOF
Reference
Topologically Guided, Automated Construction of Metal–Organic Frameworks and Their Evaluation for Energy-Related Applications, 2017, 17, 11, 5801–5810.
Bugs
If you encounter any problem, please email sxmzhaogb@gmail.com.
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