Topological information encoding

This is a topological index encoding information about molecular flexibility defined as a function of the length I of the longest chain in a molecule and the count P of paths of length... 

From the attributes and methods defined for atoms and bonds, it is clear that the structure of the molecule is encoded in interconnections between these building blocks. Thus, a molecule object only needs to store its list of atoms and list of bonds (Table 3) all topological information concerning the molecule may be obtained from the list of bond neighbors of each atom or the list of atom-neighbors of each bond. 

A combination of physicochemical, topological, and geometric information is used to encode the environment of a proton, The geometric information is based on (local) proton radial distribution function (RDF) descriptors and characterizes the 3D environment of the proton. Counterpropagation neural networks established the relationship between protons and their h NMR chemical shifts (for details of neural networks, see Section 9,5). Four different types of protons were... 

Our first line of research asks how simple subcomponents might be used to create complex structures via self-assembly. How may self-assembly information be encoded into the subcomponents What other means of encoding self-assembly information into the system might be employed, such as solvent effects and pH Are there structures that are readily accessible using subcomponent self-assembly that are difficult or impossible to create otherwise How may this method be used to generate topological complexity ... 

SE-vectors describe the global topology of a molecule, also taking into account the presence of heteroatoms and multiple bonds as well as their numbers and relative positions. However, they do not encode information about stereochemistry of molecules. 

Moreover, atom-type -state indices were proposed as molecular descriptors encoding topological and electronic information related to particular atom types in the molecule [Hall and Kier, 1995a Hall et al., 1995b]. They are calculated by summing the -state values of all atoms of the same atom type in the molecule. Each atom type is first defined by atom identity, based on the atomic number Z, and valence state, itself identified by the valence state indicator (VST) defined as ... 

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