This folders collects the customized tools used in this project.
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Denoptim: de novo design software that run the evolutionary experiments. The latest version used to run the evolutionary experiments is identified by commit 549b53f and is cloned under this folder when cloning the repository with
--recurse-submodules. Moreover, for the sake of archiving the repo to Zenodo, it is also available as a ZIP snapshot. Note that newer releases are available at https://github.com/denoptim-project/DENOPTIM. -
AutoCompChem: toolbox that prepares and processes DFT jobs performed by Gaussian. The latest version used to run the evolutionary experiments is identified by commit ac27ad2 and is cloned under this folder when cloning the repository with
--recurse-submodules. Moreover, for the sake of archiving the repo to Zenodo, it is also available as a ZIP snapshot. Note that newer releases are available at https://github.com/denoptim-project/AutoCompChem. -
FitnessRuCH2BndLng: case-specific utility that evaluates the geometry of molecular models, compare geometrical descriptors against hard-coded thresholds, and calculated the numerical value of a candidate's fitness.
All third party licenses are defined in the third-party_licences/THIRD-PARTY.txt file, and the correpsonding license notices are collected in the third-party_licences folder.