Mathematical description of molecular structure: Molecular topology
نویسندگان
چکیده
منابع مشابه
Molecular field topology analysis and structure generation
Molecular Field Topology Analysis (MFTA) [1] is a QSAR approach based on the local (atomic) descriptors. First, a so-called molecular supergraph is constructed which is a simple graph such that the molecular graphs of all training set structures can be represented as its subgraphs. A uniform descriptor set for the statistical analysis is obtained by superimposing each training set structure ont...
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Computational Topology for Molecular Animation
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ژورنال
عنوان ژورنال: Proceedings of the National Academy of Sciences
سال: 1977
ISSN: 0027-8424,1091-6490
DOI: 10.1073/pnas.74.7.2616