Results 211 to 220 of about 38,633 (256)
Extension of partial atom-to-atom maps: uniqueness and algorithms. [PDF]
Algorithms Mol BiolLaffitte MEG, Phan TL, Stadler PF.
europepmc +1 more source
Some of the next articles are maybe not open access.
Related searches:
Related searches:
Wiley Interdisciplinary Reviews: Computational Molecular Science
AbstractGraph theory has a long history in chemistry. Yet as the breadth and variety of chemical data is rapidly changing, so too do graph encoding methods and analyses that yield qualitative and quantitative insights. Using illustrative cases within a basic mathematical framework, we showcase modern chemical graph theory's utility in Chemists ...
Aurora Clark +2 more
exaly +2 more sources
AbstractGraph theory has a long history in chemistry. Yet as the breadth and variety of chemical data is rapidly changing, so too do graph encoding methods and analyses that yield qualitative and quantitative insights. Using illustrative cases within a basic mathematical framework, we showcase modern chemical graph theory's utility in Chemists ...
Aurora Clark +2 more
exaly +2 more sources
Old and New Concepts in Chemical Graph Theory
AIP Conference Proceedings, 2007Molecular connectivity is a branch of chemical graph theory, which, among other things, aims to compute the activities and properties of classes of molecules. Chemical graph theory employs graph concepts to encode the structure of a molecule. The concept of simple graph has been used to represent the sigma‐framework of a molecule, while the concept of ...
Lionello Pogliani +2 more
exaly +2 more sources
Application of graph theory in chemical graphs
AIP Conference Proceedings, 2023Karuppasamy K, K Karuppasamy
exaly +2 more sources
Prediction of Viscosities Using Chemical Graph Theory
Tribology Transactions, 1993The viscosities of three groups of lubricant basestock molecules are predicted using chemical graph theory. Alkyl diphenylphosphates, trimethyloethane esters, and oligomers of chlorotrifluoroethylene are modeled. These compounds are similar for graph theoretical modeling purposes in that all are aliphatic in nature or vary only by aliphatic ...
exaly +2 more sources
Some New Trends in Chemical Graph Theory
Chemical Reviews, 2008Jorge Galvez +2 more
exaly +3 more sources
Random Walks and Chemical Graph Theory
Journal of Chemical Information and Computer Sciences, 2004Simple random walks probabilistically grown step by step on a graph are distinguished from walk enumerations and associated equipoise random walks. Substructure characteristics and graph invariants correspondingly defined for the two types of random walks are then also distinct, though there often are analogous relations.
Douglas J. Klein +3 more
openaire +4 more sources
2013
This chapter on chemical graph theory forms part of the natural science and processes section of the ...
Estrada, Ernesto, Bonchev, Danail
openaire +2 more sources
This chapter on chemical graph theory forms part of the natural science and processes section of the ...
Estrada, Ernesto, Bonchev, Danail
openaire +2 more sources