Charge-related topological index – various chemoinformatics applications
نویسندگان
چکیده
منابع مشابه
Charge-related topological index – various chemoinformatics applications
topological distance and Li = L0,i −NH,i + qi is a local atom index (a characteristics of atom i) calculated from the atom valence, L0,i, the number of hydrogen atoms attached to atom, NH,i, and qi which is the corresponding charge density. The partial charges are computed by the topological empirical method of Gasteiger-Marsili [2] calculated with a fixed number of iterations. The CTI index co...
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ژورنال
عنوان ژورنال: Journal of Cheminformatics
سال: 2014
ISSN: 1758-2946
DOI: 10.1186/1758-2946-6-s1-p7