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@Reecy-Z Reecy-Z released this 06 Sep 10:37
· 3 commits to main since this release
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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