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 big
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intuitive or docs wrong or out of date.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 p
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 n
I think fingerprint based comparison will still not cope with equivalent
structures – and I doubt that they’re guaranteed to be ‘collision’ free.
Cheers,
Steve.
From: Christos Kannas [mailto:chriskan...@gmail.com]
Sent: 28 November 2016 17:32
To: Stephen O'hagan
Cc: rdkit-discuss@lists.sourcefo
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