* There was an error in handling the coordinates created by changes in the RDKit module in molsystem. This fixes it. * The incorrect logger was used for debugging. * Small format updates to due to changes in the code formatting rules in black.
2024.12.14 -- Cleanup! Reasonable working version.
2024.5.23
* Can handle scans, freezing coordinates. Is not optimized yet. * Produces a graph of 1- and 2-D scans * Creates an SDF file with the optmized points along scans, which can be viewed in the Dashboard.
2024.4.3
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* Plug-in created using the SEAMM plug-in cookiecutter.