Formulae
Surge is a command-line generator of chemical structures. It is written in a portable subset of the C language and runs on any computer that can run nauty. The only compulsory input is a chemical formula.
surge -u C8H11NO
>Z generated 17379 -> 500039 -> 2123287 in 0.12 sec 1 Here surge has reported that it found 2,123,287 molecules in 0.12 seconds.surge -u C8H11NO
>Z generated 17379 -> 500039 -> 2123287 in 0.12 sec 1 Here surge has reported that it found 2,123,287 molecules in 0.12 seconds.Formulae Generator
You can generate the formulae up to the give number of heavy atoms using the following commands
- Generate class file
javac -cp .:commons-cli-1.5.0.jar:cdk-2.9.jar FormulaeGenerator.javajavac -cp .:commons-cli-1.5.0.jar:cdk-2.9.jar FormulaeGenerator.java- Run formulae generator
java -cp .:commons-cli-1.5.0.jar:cdk-2.9.jar FormulaeGenerator -heavyAtoms 7 -path ~/Downloadsjava -cp .:commons-cli-1.5.0.jar:cdk-2.9.jar FormulaeGenerator -heavyAtoms 7 -path ~/DownloadsAll the jar files are available in the resources/formulae/FormulaeGenerator.zip