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Releases: Reecy-Z/TMC-Lewis-Structure

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v2.0.0

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@Reecy-Z Reecy-Z released this 08 Oct 03:00
v2.0.0
82e41b5

Software for TMC-LewisGen: Automated Generation of Lewis-like Structures for Transition–Metal Complexes.

https://doi.org/10.1021/acs.jcim.6c02278

This version adds the CBC-informed TMC-BE electron matrix to Lewis-engine-ILP.py and the Streamlit app, and only promotes chelating oxygen across a carbon-only backbone.

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v1.0.0

v1.0.0

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@Reecy-Z Reecy-Z released this 06 Sep 10:37
v1.0.0
d85f09b

Software release accompanying the manuscript Automated Generation of Lewis-like Structures for Transition-Metal Complexes.

This version includes:

  • Lewis-engine-ILP.py: ILP assignment of bond orders, lone pairs, formal charges, CBC classes, and SMILES
  • streamlit_ilp_app.py and example XYZ files
  • tmc_lewisgen_28946.csv: CSD code, total charge, fixed CSD SMILES, NBO, xyz2mol_tm, and TMC-LewisGen
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