Chemical structure generators are {used|utilized|employed|utilised|applied|made use of} in cheminformatics to {produce|create|generate|make} or enumerate virtual molecules {based|primarily based} on a set of boundary {conditions|circumstances|situations}. The {result|outcome} can then be tested for properties of interest, {such as|like|including|for example|for instance|which include} adherence to measured {data|information} or for their suitability as drugs. The {starting|beginning} point {can be|may be|could be|might be|is often|is usually} a potentially fuzzy set of fragments {or a|or perhaps a|or even a|or possibly a|or maybe a} molecular formula. {In the|Within the|Inside the} latter case, the generator produces the set of constitutional isomers {of the|from the|in the|on the|with the|of your} {given|offered|provided} input formula. {Here|Right here} we present the novel constitutional isomer generator surge {based|primarily based} {on the|around the} canonical generation path {method|technique|approach|strategy|system|process}. Surge {uses|utilizes|makes use of} the nauty package to compute automorphism groups of graphs. We outline the {working|operating|functioning} principles of surge and present benchmarking {results|outcomes|final results|benefits} which show that surge is {currently|presently|at present|at the moment} the {fastest|quickest} structure generator. Surge is {available|accessible|obtainable|offered|readily available|out there} {under|below|beneath} a liberal open-source license. APhos Pd G3 Chemical name Tetrabutylammonium periodate In stock PMID:28630660
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