Abstract
Chemical graph generators are software packages to generate computer representations of chemical structures adhering to certain boundary conditions. Their development is a research topic of cheminformatics. Chemical graph generators are used in areas such as virtual library generation in drug design, in molecular design with specified properties, called inverse QSAR/QSPR, as well as in organic synthesis design, retrosynthesis or in systems for computer-assisted structure elucidation (CASE). CASE systems again have regained interest for the structure elucidation of unknowns in computational metabolomics, a current area of computational biology.
Highlights
Molecular structure generation is a branch of graph) generation problems
Molecular structures are graphs with chemical constraints such as valences), bond multiplicity and fragments. These generators are the core of computer-assisted structure elucidation (CASE) systems
If fragments are obtained from the experimental data, they can be used as inputs to accelerate structure generation
Summary
Chemical graph generators are software packages to generate computer representations of chemical structures adhering to certain boundary conditions Their development is a research topic of cheminformatics. Molecular structures are graphs with chemical constraints such as valences), bond multiplicity and fragments. These generators are the core of CASE systems. In the orderly generation method, specific ordercheck functions are performed on graph representatives, such as vectors. MOLGEN[6] performs a descending order check while filling rows of adjacency matrices This descending order check is based on an input valence distribution.
Sign-in/Register to view highlights & summary Sign-in/Register to access full text options 
Free) 
Talk to us
Join us for a 30 min session where you can share your feedback and ask us any queries you have
Schedule a call
