Automatic Organic Chemical Reactions

A project based on a mathematical representation of organic chemical synthesis yields a program that generates on an input of organic compounds all products of a synthesis from them and decides whether a target product is obtained.

synthesis organic reaction computation program software aocr chemical formula chemistry compound product decision procedure calculation calculate mathematics graph theory combinatorial generation automated derivation mathematical ermanni luca list computer science logic rule step command substance target element valence screening download microsoft windows XP linux solaris sparc intel switzerland schweiz nucleophilic additions addition substitutions substitution carbonyl eliminations elimination fragmentations fragmentation rearrangements rearrangement rules gdrv mixture step steps bond double bonds radical radicals charge electron electrons unpaired move movement