{"status":"ok","message-type":"work","message-version":"1.0.0","message":{"indexed":{"date-parts":[[2026,10,22]],"date-time":"2026-10-22T09:00:22Z","timestamp":1792659622979,"version":"4.5.0"},"reference-count":46,"publisher":"Public Library of Science (PLoS)","issue":"1","license":[{"start":{"date-parts":[[2021,1,5]],"date-time":"2021-01-05T00:00:00Z","timestamp":1609804800000},"content-version":"vor","delay-in-days":0,"URL":"http:\/\/creativecommons.org\/licenses\/by\/4.0\/"}],"content-domain":{"domain":["www.ploscompbiol.org"],"crossmark-restriction":false},"short-container-title":["PLoS Comput Biol"],"abstract":"Chemical graph generators are software packages to generate computer representations ofchemical structures<\/jats:ext-link>adhering to certainboundary conditions<\/jats:ext-link>. Their development is a research topic ofcheminformatics<\/jats:ext-link>. Chemical graph generators are used in areas such as virtuallibrary<\/jats:ext-link>generation indrug design<\/jats:ext-link>, inmolecular design<\/jats:ext-link>with specified properties, called inverseQSAR\/QSPR<\/jats:ext-link>, as well as inorganic synthesis design<\/jats:ext-link>,retrosynthesis<\/jats:ext-link>or in systems forcomputer-assisted structure elucidation<\/jats:ext-link>(CASE). 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