Hi there, One of my current side-projects is the generation of the Pitt Quantum Repository (http://pqr.pitt.edu/). We're producing a growing open data repository of small molecules with systematically-derived quantum properties. The first version of the website will go "live" sometime this summer.
I have a good-sized chunk (~90,000 molecules) from PubChem. I'm also looking to "grow" the database with systematic library generation and I'll be making those tools available open source as we go. https://github.com/pittquantum/workflows I'm wondering if someone already wrote a script for generating all stereoisomers using SMILES or Open Babel already? Thanks, -Geoff P.S. If you have a set of molecules you'd like to add to the repository, please send me an e-mail. P.P.S. PQR will very much be an open project, and we're open to feedback about suggested properties, features, bugs, etc. as we go. --- Prof. Geoffrey Hutchison Department of Chemistry University of Pittsburgh tel: (412) 648-0492 email: geo...@pitt.edu web: http://hutchison.chem.pitt.edu/ ------------------------------------------------------------------------------ Dive into the World of Parallel Programming. The Go Parallel Website, sponsored by Intel and developed in partnership with Slashdot Media, is your hub for all things parallel software development, from weekly thought leadership blogs to news, videos, case studies, tutorials and more. Take a look and join the conversation now. http://goparallel.sourceforge.net/ _______________________________________________ OpenBabel-Devel mailing list OpenBabel-Devel@lists.sourceforge.net https://lists.sourceforge.net/lists/listinfo/openbabel-devel
