Estimation of equilibrium constants using automated group contribution methods | Zendy

Ronald G. Forsythe | Zendy; Peter D. Karp | Zendy; Michael L. Mavrovouniotis | Zendy

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Estimation of equilibrium constants using automated group contribution methods

Author(s) -

Ronald G. Forsythe,

Peter D. Karp,

Michael L. Mavrovouniotis

Publication year - 1997

Publication title -

bioinformatics

Language(s) - English

Resource type - Journals

SCImago Journal Rank - 3.599

H-Index - 390

eISSN - 1367-4811

pISSN - 1367-4803

DOI - 10.1093/bioinformatics/13.5.537

Subject(s) - software , group (periodic table) , computer science , set (abstract data type) , decomposition , basis (linear algebra) , variety (cybernetics) , algorithm , mathematics , chemistry , programming language , artificial intelligence , organic chemistry , geometry

Group contribution methods are frequently used for estimating physical properties of compounds from their molecular structures. An algorithm for estimating Gibbs energies of formation through group contribution methods has been automated in an object-oriented framework. The algorithm decomposes compound structures according to a basis set of groups. It permits the use of wildcards and is able to distinguish between ring groups and chain groups that use similar search structures. Past methods relied on manual decomposition of compounds into constituent groups.

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