alchemlyb
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alchemistry
the simple alchemistry library
Add the analysis of converging fraction R_c from the paper S. Fan, B. I. Iorga, and O. Beckstein. Prediction of octanol-water partition coefficients for the SAMPL6- log P molecules using...
Remove the support for py3.7 Fix #179 Add deprecation warning to alchemlyb.concat and will remove it in 1.0.0
I will try to Implement the workflow pipeline as is discussed in #111 . I noticed that the subsampling part will be refactored with #98. Given I cannot leave this...
In the context of #201 it became apparent that the order of columns in a DataFrame can become important if care is not taken to access the correct columns via...
WIth https://github.com/pandas-dev/pandas/pull/42252, The pandas.concat is fixed from v1.4.0 (at the develop branch), so I placed the issue here to remind me to remove alchemlyb.concat when we raise the dependency of...
This PR addresses #80. We have added an `alchemlyb.preprocessing.bootstrapping` submodule. The functions exposed by this module should work on both `dHdl` and `u_nk` standard forms, with a similar usage feel...
Consistent with how we instruct users in [our docs](https://alchemlyb.readthedocs.io/en/latest/estimators.html), we should [avoid using `iloc`](https://github.com/alchemistry/alchemlyb/pull/201#issuecomment-1170613385) and instead use `.loc` in our tests to specify which states to get free energy differences...
pymbar 4 has been released and pymbar 3 will not be maintained anymore (see Discussion #205 ). (Addendum: there now seems to be LTS for 3.x, see #205 ) alchemlyb...
From the tests ``` src/alchemlyb/tests/parsing/test_gmx.py: 61 warnings /home/runner/work/alchemlyb/alchemlyb/src/alchemlyb/parsing/gmx.py:210: FutureWarning: pandas.Float64Index is deprecated and will be removed from pandas in a future version. Use pandas.Index with the appropriate dtype instead. index=pd.Float64Index(times.values,...