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
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