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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 ...
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 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]
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 ...
Idina and Kristin’s cameo coincided with appearances from other members of the Wicked family.. The Broadway stars weren’t the only Wicked OGs included in the “One Short Day” cameo. Stephen ...
Absolute configuration uses a set of rules to describe the relative positions of each bond around the chiral center atom. The most common labeling method uses the descriptors R or S and is based on the Cahn–Ingold–Prelog priority rules. R and S refer to rectus and sinister, Latin for right and left, respectively.
He won it bigly. President-elect Donald Trump has nabbed the highest raw count of the popular vote of any Republican presidential hopeful ever, according to projections of the 2024 election.. As ...