Francis Atkinson <francis <at> ebi.ac.uk> writes: > > Hello, > > Those who attended the RDKit UGM at the EBI may remember that I > gave a talk on a structure standardisation tool I'd been working on. A > few people expressed an interest, so I said I'd see about open-sourcing > it. Well, I've done some work to tidy it up a bit, and it's now > available from GitHub at 'https://github.com/flatkinson/standardiser'. > > Hopefully it's clear enough how it works, but I'd be happy to answer > any questions. Any feedback on the tool itself or the documentation > provided would would also be much appreciated. > > Thanks, > > Francis >
Hello Francis, I've been hoping for several months someone would release standardization code that worked with RDKit. Just getting starting using it, but one thing already caught my eye: standardize.py:apply() is named after a Python builtin, which I already had to work around. Thanks again for the tool. Cheers, Michael ------------------------------------------------------------------------------ Managing the Performance of Cloud-Based Applications Take advantage of what the Cloud has to offer - Avoid Common Pitfalls. Read the Whitepaper. http://pubads.g.doubleclick.net/gampad/clk?id=121051231&iu=/4140/ostg.clktrk _______________________________________________ Rdkit-discuss mailing list [email protected] https://lists.sourceforge.net/lists/listinfo/rdkit-discuss
