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Description
TOFF (Topologies from Open Force Fields) is a Python package initially developed to get topologies from the OpenFF initiative. Now it is possible to get GAFF and Espaloma topological parameters as well. It was strongly inspired in this Aniket’s script.
Since version 0.1.0 it is also possible to get GAFF and Espaloma.
You can try it out prior to any installation on Binder.
Documentation
The installation instructions, documentation and tutorials can be found online on ReadTheDocs.
Issues
If you have found a bug, please open an issue on the GitHub Issues.
Discussion
If you have questions on how to use TOFF, or if you want to give feedback or share ideas and new features, please head to the GitHub Discussions.
Citing TOFF
Please refer to the citation page on the documentation.
Funding
This project received funding from Marie Skłodowska-Curie Actions. It was developed in the Computational Biophysics Group of Saarland University.
1 maintainer
Metadata
1 maintainer
Release files for toff 0.2.1
For a detailed explanation of source distributions (sdists) and built distributions (wheels), please see the package formats documentation.
Source distribution (sdist)
| File | Size | Uploaded | |
|---|---|---|---|
| toff-0.2.1.tar.gz | 16.7 kB | Details |
Built distribution (wheel)
| File | Interpreter | ABI | Platform | Reset |
|---|---|---|---|---|
| toff-0.2.1-py3-none-any.whl | Python 3 | none | any | Details |
Total release size: 31.0 kB
Release files / toff-0.2.1.tar.gz
| Download URL | toff-0.2.1.tar.gz |
|---|---|
| Size | 16.7 kB |
| Tags | Source |
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SHA-256 checksum How to use checksums |
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BLAKE2b-256 checksum How to use checksums |
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| Upload date | |
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Uploaded using Trusted Publishing? What is trusted publishing? |
No |
| Uploaded via |
twine/6.2.0 CPython/3.10.18
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Release files / toff-0.2.1-py3-none-any.whl
| Download URL | toff-0.2.1-py3-none-any.whl |
|---|---|
| Size | 14.3 kB |
| Tags | Python 3 |
|
SHA-256 checksum How to use checksums |
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BLAKE2b-256 checksum How to use checksums |
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| Upload date | |
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Uploaded using Trusted Publishing? What is trusted publishing? |
No |
| Uploaded via |
twine/6.2.0 CPython/3.10.18
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