Many thanks, This is impressive! and very welcome to see how much Open Source there is now.
On Thu, Aug 18, 2016 at 1:06 PM, Rajarshi Guha <rajarshi.g...@gmail.com> wrote: > 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 > -- Peter Murray-Rust Reader in Molecular Informatics Unilever Centre, Dep. Of Chemistry University of Cambridge CB2 1EW, UK +44-1223-763069
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