volkamerlab / opencadd

A Python library for structural cheminformatics
https://opencadd.readthedocs.io
MIT License
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Cumulative multi-PR #13

Closed jaimergp closed 4 years ago

jaimergp commented 4 years ago

Description

All PRs have been merged into this multi-merge branch before we integrate everything into master.

Supersedes #3 #4 #6.

Todos

Notable points that this PR has either accomplished or will accomplish.

Status

jaimergp commented 4 years ago

How cool is this now, huh?

$> structuralalignment --method=theseus 4u3y 4u40
   _____ _                   _                   _
  / ____| |                 | |                 | |
 | (___ | |_ _ __ _   _  ___| |_ _   _ _ __ __ _| |
  \___ \| __| '__| | | |/ __| __| | | | '__/ _` | |
  ____) | |_| |  | |_| | (__| |_| |_| | | | (_| | |
 |_____/ \__|_|   \__,_|\___|\__|\__,_|_|  \__,_|_|
     /\   | (_)                                | |
    /  \  | |_  __ _ _ __  _ __ ___   ___ _ __ | |_
   / /\ \ | | |/ _` | '_ \| '_ ` _ \ / _ \ '_ \| __|
  / ____ \| | | (_| | | | | | | | | |  __/ | | | |_
 /_/    \_\_|_|\__, |_| |_|_| |_| |_|\___|_| |_|\__|
                __/ |
               |___/

 v0.0.1 · Brought to you by @volkamerlab

RMSD for alignment between `4u3y` and `4u40` is 3.288Å