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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 Simplified Molecular Input Line Entry System (SMILES) is a specification in the form of a line notation for describing the structure of chemical species using short ASCII strings. SMILES strings can be imported by most molecule editors for conversion back into two-dimensional drawings or three-dimensional models of the molecules.
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]
In chemical nomenclature, a descriptor is a notational prefix placed before the systematic substance name, which describes the configuration or the stereochemistry of the molecule. [1] Some of the listed descriptors should not be used in publications , as they no longer accurately correspond with the recommendations of the IUPAC .
The Molecular Slicer [10] is similar to RECAP and has been used to identify fragments that are commonly found in marketed oral drugs. The Leatherface program [ 11 ] is a general purpose molecule editor which allows automated modification of a number of substructural features of molecules in databases, including protonation state, hydrogen count ...
From January 2011 to May 2012, if you bought shares in companies when Donald H. Layton joined the board, and sold them when he left, you would have a -49.6 percent return on your investment, compared to a 4.0 percent return from the S&P 500.
Winter Squash “Some vegetables don't require refrigeration because cold temperatures can negatively affect their flavor, texture, and ripening process,” explains James Dibella, corporate ...
The Modular Chemical Descriptor Language (MCDL) is a method for representing of molecular structures and pertinent molecular information using linear descriptors. MCDL files are designed for cross-platform transfer and manipulation of compound-specific chemical data.