The misspelt gilbrat distribution has been removed (use scipy.stats.gibrat)

bp-kelley / descriptastorus

Descriptor computation(chemistry) and (optional) storage for machine learning

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The misspelt gilbrat distribution has been removed (use scipy.stats.gibrat) #20

Closed c-w-feldmann closed 1 year ago

c-w-feldmann commented 1 year ago

In the script rdNormalizedDescriptors.py line #49 distributions are loaded dynamically from scipy.stats.

In scipy version 1.11.0 the gilbrat function is replaced by the gibrat function (typo).

This raises an error during initializing rdNormalizedDescriptors.py

Proposed fix:

[x] Replace all values gilbrat with gibrat in dists.py
[x] add scipy>=1.11.0 in requirements.txt

jan-janssen commented 1 year ago

Solved in https://github.com/bp-kelley/descriptastorus/pull/21

c-w-feldmann commented 1 year ago

Thanks a lot!

bp-kelley commented 1 year ago

I still have to merge it :)

bp-kelley commented 1 year ago

spicy is a lovely auto correct. @c-w-feldmann I've added a fix and ensured that the tests run on spipy 1.7 and modern ones. I've also made setup.py agnostic so pip install . should work.

In the next month or so, I'll add a proper CI to get tagged releases installed on pypi

bp-kelley commented 1 year ago

The new version is up on pypi: https://pypi.org/project/descriptastorus/2.6.1/