Estimation of equilibrium constants using automated group contribution methods
نویسندگان
چکیده
منابع مشابه
Estimation of equilibrium constants using automated group contribution methods
MOTIVATION 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 an...
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ژورنال
عنوان ژورنال: Bioinformatics
سال: 1997
ISSN: 1367-4803,1460-2059
DOI: 10.1093/bioinformatics/13.5.537