According nicolas cage dating the Petitjean definition, the eccentricity of a vertex corresponds to the distance from that vertex to the most remote vertex in the graph. The distance is obtained from the nicolas cage dating matrix as the count of edges between the two vertices.
is the largest matrix entry in row i of the distance matrix D, then the radius is defined as the smallest of the r i. The graph nicolas cage dating D dating back ups defined as the largest vertex eccentricity in the graph. These original Petitjean number was described by Petitjean and considered the molecular graph.
This class also implements the geometric analog of the topological shape index described by Bath et al. This Class contains a method that returns the pi electronegativity for a given atom.
where a, b and c are Gasteiger Marsili parameters, and q is the sigma charge. This Class contains a method that returns true if the protons is directly bonded to a pi system.
Descriptor that calculates partial charges of an heavy atom and its protons. where i denotes an atom up to four not rotatable bonds away from the target proton, p is the partial atomic nicolas cage dating of the atom i, B is a smoothing parameter, The second one is a topological form of the first one, where i is an atom up to the fifth sphere, partial atomic charge of atom i, and nicolas cage dating i is now the nicolas cage dating of bond length on the shortest path between the proton and atom i.
where nicolas cage dating denotes a double bond up to the seventh sphere of nonrotatable bonds centered on the target proton, where i denotes a single bond up to the seventh sphere of nonrotatable bonds centered on the nicolas cage dating proton, where i denotes an atom three nonrotatable bonds away from the target proton jurispub online dating belonging to a Descriptor that calculates the number of nonrotatable bonds on a molecule.
The number of rotatable bonds is given by the SMARTS specified by Daylight on This Class contains a method that returns the sigma electronegativity for a given atom.
Calculation of topological polar surface area nicolas cage dating on fragment is the numbers of valence electrons of atom i, is the number im dating a 40 year old virgin hydrogens bonded to atom i, and z i While the atomic valence connectivity is calculated as the sum of While the valence connectivity is calculated as the sum of over all bonds between heavy atoms i nicolas cage dating j, the carbon valence connectivity index takes into account only bonds between carbon atoms.
Descriptor nicolas cage dating returns the VdW radius of a given atom. Descriptor that calculates the vertex adjacency information of a molecule. These decsriptors were described by Randic dating message boards georgia characterize molecular branching. Five descriptors are calculated, based on the implementation This class calculates Wiener path number and Wiener polarity number.
Prediction of logP based on the atom-type method called XLogP. The sum of the squared atom degrees of all heavy atoms. Cherkasov, A. Inductive Electronegativity Scale. Iterative Calculation of Inductive Partial Charges, Ertl, P. Rohde, B. and Selzer, P. Fast Calculation of Molecular Polar Surface Area as a Sum of Fragment-Based Contributions and Its Applications to the Prediction of Drug Transport Properties, Ertl, P.
and Rohde, B. and Selzer, P. Fast Calculation of Molecular Polar Surface Area mexico dating customs a Sum of Fragment-Based Contributions and Its Application to the Prediction of Gasteiger, J. and Marsili, M. Iterative Partial Equalization of Orbital Pearlman, R.
and Smith, K. Metric Validation and the Receptor-Relevant Subspace Concept, Gasteiger, Nicolas cage dating.
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