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Morgan algorithm stereochemically-extended

Usually the canonicalization and hashing procedures do not distinguish the stereoisomers of a molecule. However, Wipke and Dyott describe the SEMA (Stereochemically Extended Morgan Algorithm), which incorporates information relating to double bonds and tetrahedral stereocenters into the Morgan algorithm. [Pg.220]

One purpose of canonical numbering is the construction of a unique name of a compound. The canonically numbered connection table representation is uniquely defined. However, it usually contains a lot of redundancy and perceived information. The final unique name is normally a compressed form of the connection table which contains just enough information to reconstruct the connection table in its canonical form. Examples of such codes are the SEMA (stereochemically extended Morgan algorithm) name and canonical SMILES. [Pg.2735]

CAS = Chemical Abstracts Service CT = connection table HTSS = hierarchical tree substructure search lO = input-output RDBMS = relational database management system SEMA = stereochemically extended Morgan algorithm. [Pg.2764]

See other pages where Morgan algorithm stereochemically-extended is mentioned: [Pg.78]    [Pg.485]    [Pg.173]    [Pg.81]    [Pg.128]    [Pg.2770]    [Pg.2777]    [Pg.78]    [Pg.485]    [Pg.173]    [Pg.81]    [Pg.128]    [Pg.2770]    [Pg.2777]    [Pg.82]    [Pg.162]   
See also in sourсe #XX -- [ Pg.220 ]



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Algorithm Morgan

Morgan

Stereochemically Extended Morgan Algorithm SEMA)

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