Re: [Rdkit-discuss] comparing two or more tables of molecules

HI Stephen, Further to Greg's excellent reply, see this paper on how InChI strings and keys can be used in practice to map together tautomer (ones covered by InChI at least), isotope, stereo and parent-salt variants. http://rd.springer.com/article/10.1186/s13321-014-0043-5 Francis (cc'ed) has a

Re: [Rdkit-discuss] comparing two or more tables of molecules

Thanks for the interesting links. MolVS looks good, but failed on ‘NC(CC(=O)O)C(=O)[O-].O.O.[Na+]’ which isn’t that extraordinary… Couldn’t get Standardise to work at all, even on the example given; API not intuitive or docs wrong or out of date. I will have a look at the info in the UniChem

Re: [Rdkit-discuss] comparing two or more tables of molecules

Well, since George mentioned a talk by me, I wish we would have implemented our tool back then using an open-source tool like RDKit (which wasn't very well know back then), and also would have been so smart to use SMARTS for the transformation rules (partially they are implemented as SMARTS but