{"library":"alchemlyb","type":"library","category":null,"description":"alchemlyb is a Python library for the analysis of alchemical free energy calculations, a crucial method in computational chemistry and biology. It provides flexible building blocks for parsing data from molecular dynamics engines, subsampling time series data, and estimating free energies using best-practice approaches like Multistate Bennett Acceptance Ratio (MBAR), Bennett Acceptance Ratio (BAR), and Thermodynamic Integration (TI). The library also offers high-level, end-to-end workflows for streamlined analysis. It is currently at version 2.5.0 and under active development, adhering to semantic versioning to ensure API stability within major releases.","language":"python","status":"active","version":"2.5.0","tags":["free energy","molecular dynamics","computational chemistry","alchemistry","data analysis","pandas","biophysics","cheminformatics"],"last_verified":"Sat May 23","install":[{"cmd":"pip install alchemlyb","imports":["from alchemlyb.parsing.gmx import extract_u_nk","from alchemlyb.parsing.gmx import extract_dHdl","from alchemlyb.preprocessing.subsampling import decorrelate_u_nk","from alchemlyb.estimators import MBAR","from alchemlyb.workflows import ABFE","from alchemlyb import concat"]}],"homepage":null,"github":"https://github.com/alchemistry/alchemlyb","docs":"https://alchemlyb.readthedocs.io/","changelog":"https://github.com/alchemistry/alchemlyb/blob/master/CHANGES","pypi":"https://pypi.org/project/alchemlyb/","npm":null,"openapi_spec":null,"status_page":null,"smithery":null,"compatibility":{"summary":{"python_range":"3.10–3.9","success_rate":50,"avg_install_s":19.6,"avg_import_s":1.51,"wheel_type":"wheel"},"url":"https://checklist.day/v1/registry/alchemlyb/compatibility"}}