1998
DOI: 10.1021/ci980034e
|View full text |Cite
|
Sign up to set email alerts
|

On the Calculation of the Molecular Descriptor χ’/χ

Abstract: The molecular descriptor χ'/χ was recently introduced by Randic ´. The explicit formula for calculation of the χ'/χ index is derived. The formula provides an easy method to calculate the χ'/χ index for any connected graph. The advantages of the formula over the algorithm proposed by Randic ´et al. are pointed out.

Help me understand this report

Search citation statements

Order By: Relevance

Paper Sections

Select...
2
1

Citation Types

0
3
0

Year Published

1999
1999
2012
2012

Publication Types

Select...
5
2

Relationship

1
6

Authors

Journals

citations
Cited by 7 publications
(3 citation statements)
references
References 31 publications
0
3
0
Order By: Relevance
“…Spatial parameters are the quantified steric features of drug molecules required for its complimentary fit with receptor. Electronic parameters describe weak non-covalent bonding between drug molecules and receptor [16,17]. Stepwise partial least square regression was used to generate QSAR equations.…”
Section: Experimental Methodsmentioning
confidence: 99%
“…Spatial parameters are the quantified steric features of drug molecules required for its complimentary fit with receptor. Electronic parameters describe weak non-covalent bonding between drug molecules and receptor [16,17]. Stepwise partial least square regression was used to generate QSAR equations.…”
Section: Experimental Methodsmentioning
confidence: 99%
“…11,14 Enumeration of Kekulé structures in armchair CNTs was first accomplished by Lukovits et al 15 Besides accounting for the aromatic character of benzenoids, enumeration of K may also be used to determine the weight of a given bond in a conjugated system by calculating the Pauling index. 16 It is noteworthy that the semi-empirical graph theoretical approaches used to estimate the aromatic character of conjugated molecules, like the enumeration of Kekulé structures and conjugated circuits, in most cases cannot be replaced by quantum chemical calculations because of the computer time needed for structures of this size.…”
Section: Introductionmentioning
confidence: 99%
“…D / DD Matrix. Construction of novel matrixes and novel graph invariants by using quotients of matrix elements of two different matrixes or two different invariants, respectively, has been introduced in chemical graph theory only relatively recently. An example is the matrix whose ( i , j ) elements are obtained as a quotient between Euclidean and topological (graph theoretical) distance between vertexes i and j . In this case the leading eigenvalue apparently offers a measure of folding (bending) of the long chain …”
Section: Introductionmentioning
confidence: 99%