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Generation of molecular formulas by high-resolution MS and MS/MS data
...Comput. Chem. 65, 259-290, 2011.
The software user manual is available here: https://www.researchgate.net/publication/307964728_MOLGEN-MSMS_Software_User_Manual
Example MS and MS/MS data files for GenForm can be downloaded here: https://sourceforge.net/p/genform/code/HEAD/tree/trunk/data/
A first program call could look like this:
GenForm ms=SinapinicAcidMs.txt msms=SinapinicAcidMsMs.txt exist out
...ECTk was developed with the aim to conduct experiments in electrochemistry with a great flexibility. In particular, ECTk can be extended to satisfy the needs for a particular application. It is for example possible to drive, besides a potensiostat, simultaneously other instruments like a rotating electrode set-up.
We present an improved ball and stick representation called HyperBalls. This type of depiction is particularly useful to represent dynamic phenomena, such as the evolution of non covalent bonds and takes advantage of GPU capabilities.
HyperBalls are now fully integrated into the UnityMol software and are actively developed in that context. You will find the most up-to-date versions of the shaders in the http://unitymol.sourceforge.net project.