ToBaCCo MOF
useage
from tobacco import run_tobacco
node = "./database/example/nodes/example.cif"
edge = "./database/example/edges/example.cif"
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.
1 maintainer
Metadata
1 maintainer
Release files for tobacco-mof 4.1.3
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Source distribution (sdist)
| File | Size | Uploaded | Provenance | Actions |
|---|---|---|---|---|
| tobacco_mof-4.1.3.tar.gz | 22.6 kB | Without provenance | Details for tobacco_mof-4.1.3.tar.gz |
Built distribution (wheel)
| File | Interpreter | ABI | Platform | Actions Reset |
|---|---|---|---|---|
| tobacco_mof-4.1.3-py3-none-any.whl | Python 3 | none | any | Details for tobacco_mof-4.1.3-py3-none-any.whl |
Total release size: 48.7 kB
Release files / tobacco_mof-4.1.3.tar.gz
| Download URL | tobacco_mof-4.1.3.tar.gz |
|---|---|
| Size | 22.6 kB |
| Tags | Source |
|
SHA-256 checksum How to use checksums |
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No |
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twine/6.2.0 CPython/3.9.25
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Release files / tobacco_mof-4.1.3-py3-none-any.whl
| Download URL | tobacco_mof-4.1.3-py3-none-any.whl |
|---|---|
| Size | 26.1 kB |
| Tags | Python 3 |
|
SHA-256 checksum How to use checksums |
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Uploaded using Trusted Publishing? What is trusted publishing? |
No |
| Uploaded via |
twine/6.2.0 CPython/3.9.25
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