volkamerlab / opencadd

A Python library for structural cheminformatics

https://opencadd.readthedocs.io

MIT License

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Superposer to opencadd #37

Closed jaimergp closed 4 years ago

jaimergp commented 4 years ago

Description

With this PR we migrate from superposer to opencadd, both in functionality and intent. opencadd will be a general purpose package for structural cheminformatics. One of its features will be structural alignment, which this repo provides under superposer. With this change, the same code will live under opencadd.structure.superposition.

codecov-commenter commented 4 years ago

Codecov Report

Merging #37 into master will increase coverage by 6.81%. The diff coverage is 100.00%.

jaimergp commented 4 years ago

Well, having mamba installed results in an inconsistent base environment (but only with Python 3.7, both on Linux and MacOS) where pip cannot get found, so we will have to disable it for now :(

Merging!