Doc and test - Githubissues

EPiCs-group / obelix

An automated workflow for generation & analysis of bidentate ligand containing complexes

https://epics-group.github.io/obelix/

GNU General Public License v3.0

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Doc and test #3

Closed AdrianM0 closed 1 year ago

AdrianM0 commented 1 year ago

This branch is for documenting the steps of the OBeLiX workflow.

There are several things to be completed before merging the pull request:

[x] Fix minor bugs from MACE and ChemSpaX from the workflow.
[x] Add test excel files.
[x] Make common framework for MACE and ChemSpaX by storing MACE scaffolds and their respective conformers in a dictionary and then call the same functionalization for all MACE structures.
[x] Update the old readme with a new readme