The octet rule in chemical space: generating virtual molecules

We present a generator of virtual molecules that selects valid chemistry on the basis of the octet rule. Also, we introduce a mesomer group key that allows a fast detection of duplicates in the generated structures. Compared to existing approaches, our model is simpler and faster, generates new chem...

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Veröffentlicht in:	Molecular diversity 2017-11, Vol.21 (4), p.769-778
Hauptverfasser:	Israels, Rafel, Maaß, Astrid, Hamaekers, Jan
Format:	Artikel
Sprache:	eng
Schlagworte:	Biochemistry Biomedical and Life Sciences Boron Chemistry Drug Discovery - methods Life Sciences Molecular structure Organic Chemistry Original Article Pharmacy Polymer Sciences Quantum Theory User-Computer Interface
Online-Zugang:	Volltext
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