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LEADD 2.0.0

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@AlanKerstjens AlanKerstjens released this 17 Jan 12:16

Version of LEADD introducing support for generalized atom typing and fragmentation. This includes support for Morgan atom types. Users can specify how atom types and fragments are defined with an additional settings file. This release was used to obtain the results described in Kerstjens, A., De Winter, H. LEADD: Lamarckian evolutionary algorithm for de novo drug design. J Cheminform 14, 3 (2022). https://doi.org/10.1186/s13321-022-00582-y.