yangwangmadrid/EzReson
An efficient toolkit for chemical resonance analysis based on quantum chemistry calculations. It implements the quantitative theory of resonance by expansion of the wave function from a DFT/HF calculation in terms of those of the Lewis structures.
GitHub repository with 28 stars and 4 forks.
Language: Python
Topics: aromaticity, bonding, chemistry, conjugated-compounds, delocalization, density-functional-theory, dft, graph-theory, kekule, lewis-structures