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Fig. 10 | Journal of Cheminformatics

Fig. 10

From: EvoMol: a flexible and interpretable evolutionary algorithm for unbiased de novo molecular generation

Fig. 10

Exploration trees for the minimisation of LUMO (top), and the maximisation of HOMO (bottom) energies starting from a fixed furane core. Energy values (in eV) and [CLscores] are reported under the solutions. The actions used for the transition between two molecules are reported on the edges with the following legend. Ad: append atom, Rm: remove atom, Ch: change bond, Sub: substitute atom type, In: insert carbon, Ct: cut atom and Mv: move group

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