Tools for Analyzing and Debugging (SA)FEP calculations

Navigation

Verified details

These details have been verified by PyPI
Maintainers
Avatar for Ezry from gravatar.com Ezry

Unverified details

These details have not been verified by PyPI
Project links
Meta
  • License: GNU General Public License v3 or later (GPLv3+)
  • Author: Brannigan Lab
  • Requires: Python >=3.10
Classifiers

Project description

SAFEP

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:

  1. Clone this repository
  2. Enter the repository directory
  3. Run pip install .

OR

  1. Run pip install git+https://github.com/BranniganLab/safep.git

Project details

Verified details

These details have been verified by PyPI
Maintainers
Avatar for Ezry from gravatar.com Ezry

Unverified details

These details have not been verified by PyPI
Project links
Meta
  • License: GNU General Public License v3 or later (GPLv3+)
  • Author: Brannigan Lab
  • Requires: Python >=3.10
Classifiers

Release history Release notifications | RSS feed

This version

0.1.3

Download files

Download the file for your platform. If you're not sure which to choose, learn more about installing packages.

Source Distribution

safep-0.1.3.tar.gz (26.4 kB view details)

Uploaded Source

Built Distribution

safep-0.1.3-py3-none-any.whl (28.4 kB view details)

Uploaded Python 3

File details

Details for the file safep-0.1.3.tar.gz.

File metadata

  • Download URL: safep-0.1.3.tar.gz
  • Upload date:
  • Size: 26.4 kB
  • Tags: Source
  • Uploaded using Trusted Publishing? No
  • Uploaded via: twine/5.0.0 CPython/3.9.16

File hashes

Hashes for safep-0.1.3.tar.gz
Algorithm Hash digest
SHA256 7147934acd6e6d588b963f4b29c94b43745a9aa0831a8676ca54b95eccd0773b
MD5 c11834fd9f3fdcf76553b41a18613039
BLAKE2b-256 ff9b91600652a0ae4779855754a017fff1a525786e093a069bd48266355d81fa

See more details on using hashes here.

File details

Details for the file safep-0.1.3-py3-none-any.whl.

File metadata

  • Download URL: safep-0.1.3-py3-none-any.whl
  • Upload date:
  • Size: 28.4 kB
  • Tags: Python 3
  • Uploaded using Trusted Publishing? No
  • Uploaded via: twine/5.0.0 CPython/3.9.16

File hashes

Hashes for safep-0.1.3-py3-none-any.whl
Algorithm Hash digest
SHA256 447d8432816ccb47221978a2e726ddae7b836f841407037e2f65efb9b5d3b0af
MD5 8ab82a3c6279b73a3c5ea494a220f5ce
BLAKE2b-256 3910b936a3c840cbeacea35b9b0d7a2489f83c1859c8aa2aa242f3e8e89ab610

See more details on using hashes here.

Supported by

AWS AWS Cloud computing and Security Sponsor Datadog Datadog Monitoring Fastly Fastly CDN Google Google Download Analytics Microsoft Microsoft PSF Sponsor Pingdom Pingdom Monitoring Sentry Sentry Error logging StatusPage StatusPage Status page