There is a nice listing of open tools by Pirhadi et al and covers the spectrum from cheminformatics to computational chemistry
http://www.sciencedirect.com/science/article/pii/S1093326316301188 On Thu, Aug 18, 2016 at 5:13 AM, Peter Murray-Rust <pm...@cam.ac.uk> wrote: > I have been talking with the Computational Crystallography group in > Cambridge/LMB who develop ligand dictionaries for protein crystallography > and are building their system with Open software (and Open data from > Crystallography Open Database). > > I have suggested that there are Open tools that they may not yet have > discovered. They have needs for (at least): > * 2-D chemical editor and display > * 3-D editor > * atom typing > * computational chemistry (e.g. DFT) > * chemical database software > > They have filled some of this themselves, and use RDKIT, but would benefit > from other components. I pointed them at JChempaint - which has matured a > lot since I last used it. I have also suggested NWChem. > > I am not up-to-date with all the Open software. Do we have a list of tools > in this area? If not, perhaps people can respond to the list? It would be a > useful update. > > > -- > Peter Murray-Rust > Reader in Molecular Informatics > Unilever Centre, Dep. Of Chemistry > University of Cambridge > CB2 1EW, UK > +44-1223-763069 > > ------------------------------------------------------------ > ------------------ > > _______________________________________________ > Blueobelisk-discuss mailing list > Blueobelisk-discuss@lists.sourceforge.net > https://lists.sourceforge.net/lists/listinfo/blueobelisk-discuss > > -- Rajarshi Guha | http://blog.rguha.net NIH Center for Advancing Translational Science
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