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Graph Coarsening to chain / SS Elements #128

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a-r-j opened this issue Mar 12, 2022 · 1 comment
Closed

Graph Coarsening to chain / SS Elements #128

a-r-j opened this issue Mar 12, 2022 · 1 comment
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enhancement New feature or request

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a-r-j commented Mar 12, 2022

Describe the solution you'd like
This feature would add a set of functions to map residue / atom-level graphs to secondary structure / chain-level graphs, preserving metadata and aggregating node & edge information in the coarsened graph
@a-r-j a-r-j added the enhancement New feature or request label Mar 12, 2022
@a-r-j a-r-j self-assigned this Mar 12, 2022
@a-r-j a-r-j mentioned this issue Mar 22, 2022
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a-r-j added a commit that referenced this issue Mar 25, 2022
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Coarsening #128 (#144)
087296d 
* add initial graph equality funtions

* add equality function

* Add equality testing utils & tests

* add chain-level and ss-level coarsening functions

* add ss graph test

* fix feature types

* black

* restore DSSP tests as testing framework now supports it

* add test for chain graph

* add lookup against obsolete structures if download fails

* update download docstrings

* add chord plot

* update import error message

* black

* update docs and changelog

* update docs and changelog

* update docstrings

* add tutorial notebook

* separate pytorch3d imports from mpl_chord

* add extra dependencies to CI build

* add extra dependencies to CI build

* update docs with coarse graph tutorial
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a-r-j commented Apr 5, 2022

Added in 1.3.0

@a-r-j a-r-j closed this as completed Apr 5, 2022
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