New Data Structure for Computational Molecular Design with Atomic or Fragment Resolution
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DOI: 10.1021/acs.jcim.9b00478
Abstract: A new molecular data structure and molecular structure operation algorithms are proposed for general purpose molecular design. The data structure allows for a variety of molecular operations for creating new molecules. Two types of molecular… read more here.
Keywords: molecular design; molecular operations; data structure; structure ... See more keywords