Chemical Graphs, Chemical Reaction Graphs, and Chemical Graph Transformation | Zendy

Francesc Rosselló | Zendy; Gabriel Valiente | Zendy

AI Assistant Blog Pricing

Home ZAIA Blog

Open Access

Chemical Graphs, Chemical Reaction Graphs, and Chemical Graph Transformation

Author(s) -

Francesc Rosselló,

Gabriel Valiente

Publication year - 2005

Publication title -

electronic notes in theoretical computer science

Language(s) - English

Resource type - Journals

SCImago Journal Rank - 0.242

H-Index - 60

ISSN - 1571-0661

DOI - 10.1016/j.entcs.2004.12.033

Subject(s) - chemical reaction , chemical transformation , chemical bond , graph , computer science , transformation (genetics) , graph rewriting , chemistry , theoretical computer science , organic chemistry , biochemistry , gene

Chemical reactions are described by edge relabeling graph transformation rules, in which a substrate chemical graph is transformed into a product chemical graph by breaking existing bonds and creating new bonds between atoms. These edge relabeling graph transformation rules are themselves chemical graphs, where the order of a bond before the chemical reaction is distinguished from the order of the bond after the chemical reaction. The approach is illustrated by an implementation on top of the PerlMol collection of Perl modules for computational chemistry

The content you want is available to Zendy users.

Already have an account? Click here to sign in.

Having issues? You can contact us here

Accelerating Research