Search results
Results From The WOW.Com Content Network
A chemical graph generator is a software package to generate computer representations of chemical structures adhering to certain boundary conditions. The development of such software packages is a research topic of cheminformatics .
In terms of a graph-based computational procedure, SMILES is a string obtained by printing the symbol nodes encountered in a depth-first tree traversal of a chemical graph. The chemical graph is first trimmed to remove hydrogen atoms and cycles are broken to turn it into a spanning tree. Where cycles have been broken, numeric suffix labels are ...
Sources: "the DENDRAL program contains a structure GENERATOR as its core, abundantly constrained by a set of relevant heuristics. The GENERATOR is built upon a consideration of the conventional structure representation as a topological graph, i.e., the connectivity relations of a set of chemical atoms taken as nodes.
Build and visualize molecule and periodic systems (crystal, structures, fluids...), animate trajectories, visualize molecular orbitals, density, electrostatic potential... visualize graph such IR, NMR, dielectric and optical tensors. Molden: MM XRD: Proprietary, free use academic [12] Molecular Operating Environment (MOE) HM MD MM NA QM SMI XRD ...
New graph-theoretic algorithms were invented by Lederberg, Harold Brown, and others that generate all graphs with a specified set of nodes and connection-types (chemical atoms and bonds) -- with or without cycles. Moreover, the team was able to prove mathematically that the generator is complete, in that it produces all graphs with the ...
Substructure search is used to retrieve from a database of chemicals those which contain the pattern of atoms and bonds specified by a user. It is implemented using a specialist type of query language and in real-world applications the search may be further constrained using logical operators on additional data held in the database.
AOL Mail welcomes Verizon customers to our safe and delightful email experience!
A fact from Chemical graph generator appeared on Wikipedia's Main Page in the Did you know column on 21 March 2021 (check views).The text of the entry was as follows: Did you know... that one of the first generators of chemical graphs (example pictured) was developed in the context of NASA's Mariner program to facilitate the automated identification of chemical compounds in the search for life ...