SAFEP
See detailed documentation here: https://safep-alchemy.readthedocs.io/en/latest/
SAFEP-related scripts and tools
These scripts and notebooks are broadly applicable to FEP analysis.
Sample Notebooks:
- AlternativeParser_nBAR uses less RAM to read large fepout files. Rarely useful unless each fepout file is extremely large.
- BAR_Estimator_Basic: General use FEP analysis. Includes cumulative dG estimates, error estimates, and measures of convergence.
- BAR_Estimator_Expanded: Extendend functionality including bootstrapped error estimates, kernel estimation of dL distributions, and more.
- Batch_Basic: Like BAR_Estimator_Basic but designed for multiple replicas of the same calculation.
Installation:
- Clone this repository
- Enter the repository directory
- Run
pip install .
OR
- Run
pip install git+https://github.com/BranniganLab/safep.git
1 maintainer
Metadata
1 maintainer
Release files for safep 0.1.5
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Source distribution (sdist)
| File | Size | Uploaded | Provenance | Actions |
|---|---|---|---|---|
| safep-0.1.5.tar.gz | 35.5 kB | Without provenance | Details for safep-0.1.5.tar.gz |
Built distribution (wheel)
| File | Interpreter | ABI | Platform | Actions Reset |
|---|---|---|---|---|
| safep-0.1.5-py3-none-any.whl | Python 3 | none | any | Details for safep-0.1.5-py3-none-any.whl |
Total release size: 73.0 kB
Release files / safep-0.1.5.tar.gz
| Download URL | safep-0.1.5.tar.gz |
|---|---|
| Size | 35.5 kB |
| Tags | Source |
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SHA-256 checksum How to use checksums |
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Release files / safep-0.1.5-py3-none-any.whl
| Download URL | safep-0.1.5-py3-none-any.whl |
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| Size | 37.5 kB |
| Tags | Python 3 |
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