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The invariance properties of molecular descriptors can be defined as the ability of the algorithm for their calculation to give a descriptor value that is independent of the particular characteristics of the molecular representation, such as atom numbering or labeling, spatial reference frame, molecular conformations, etc. Invariance to molecular numbering or labeling is assumed as a minimal ...
The descriptors cis (Latin, on this side of) [2] and trans (Latin, over, beyond) [3] are used in various contexts for the description of chemical configurations: [4] [5] In organic structural chemistry, the configuration of a double bond can be described with cis and trans, in case it has a simple substitution pattern with only two residues.
In the fields of chemical graph theory, molecular topology, and mathematical chemistry, a topological index, also known as a connectivity index, is a type of a molecular descriptor that is calculated based on the molecular graph of a chemical compound. [1]
Electrical potential surface of paracetamol showing polar areas in red and blue. The polar surface area (PSA) or topological polar surface area (TPSA) of a molecule is defined as the surface sum over all polar atoms or molecules, primarily oxygen and nitrogen, also including their attached hydrogen atoms.
Absolute configuration showing the determination of the R and S descriptors. In chemistry, absolute configuration refers to the spatial arrangement of atoms within a molecular entity (or group) that is chiral, and its resultant stereochemical description. [1]
The molecular fragments could be substituents at various substitution sites in congeneric set of molecules or could be on the basis of pre-defined chemical rules in case of non-congeneric sets. GQSAR also considers cross-terms fragment descriptors, which could be helpful in identification of key fragment interactions in determining variation of ...
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Roberto Todeschini, Viviana Consonni (2009) "Molecular Descriptors for Chemoinformatics", Wiley-VCH, ISBN 978-3-527-31852-0 Li, Xueliang; Shi, Yongtang (2008), "A survey on the Randić index", MATCH Communications in Mathematical and in Computer Chemistry , 59 (1): 127– 156 .