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MAYGEN: an open-source chemical structure generator for constitutional isomers based on the orderly generation principle

The generation of constitutional isomer chemical spaces has been a subject of cheminformatics since the early 1960s, with applications in structure elucidation and elsewhere. In order to perform such a generation efficiently, exhaustively and isomorphism-free, the structure generator needs to ensure...

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Podrobná bibliografie
Vydáno v:J Cheminform
Hlavní autoři: Yirik, Mehmet Aziz, Sorokina, Maria, Steinbeck, Christoph
Médium: Artigo
Jazyk:Inglês
Vydáno: Springer International Publishing 2021
Témata:
On-line přístup:https://ncbi.nlm.nih.gov/pmc/articles/PMC8254276/
https://ncbi.nlm.nih.gov/pubmed/34217353
https://ncbi.nlm.nih.govhttp://dx.doi.org/10.1186/s13321-021-00529-9
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