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Data for the hands-on workshop run in May 2022

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On-line Material for DENOPTIM Workshop

This repository collects data sets for hands-on exercises performed during a DENOPTIM workshop.

Installation

For instructions to install DENOPTIM see doc/installation.md.

Exercises

  • Exercise 1.0: building transition metal complexes from fragments.
  • Exercise 2.0: evolutionary design of trans-Pt(X)(X')(L)(CO)
  • Exercise 3.0: evolutionary design of κ3-chelating ligand for Pt(II)-CO

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Data for the hands-on workshop run in May 2022

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