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MolFind is a java based software package for identifying unknown chemical structures in complex mixtures using HPLC/MS data. Identifying an unknown involves matching orthogonal experimental features measured for the unknown (RI, ECOM50, drift time and CID spectra) with computationally predicted values for candidate compounds contained in chemical or biochemical databases. The program features an easy to use graphical user interface and a highly multi threaded pipeline for identifying unknowns.
Operating System:
MolFind should work on any operating system (Windows XP, Windows Vista, Windows 7, 8, 8.1, Mac OSX, Any version of Linux or Solaris) provided java 1.6 or higher is installed. Java standard edition (SE) run time (jre 1.6 / jre 1.7) can be freely downloaded from http://www.oracle.com/technetwork/java/javase/downloads/index.html
Memory:
We recommend 1-2 GB of RAM for java virtual machine, however, more RAM may be required depending on the type of calculation. Bundled program execution scripts (MolFind.bat for windows and MolFind.sh for linux/osx/solaris) will allocate 2 GB of RAM for the java virtual machine. The amount of RAM allocated for java virtual machine can be changed by editing MolFind.bat or MolFind.sh file. (See FAQ for more details)
Processor:
There is no processor requirement. However, faster multicore processors will certainly help. MolFind can take advantage of modern multicore architectures.
No installation required. Simply extract the downloaded zip file into a folder. If you are on Windows (Windows XP, Windows Vista or Windows 7, 8, 8.1), double click on the MolFind.bat file to start MolFind. If you are on Mac OSX, Linux or Solaris, double click on the MolFind.sh file to start MolFind. Double clicking MolFind.jar should also work.
© Dr. Lochana C. Menikarachchi