User df45d8e8bc
28-09-2011 01:03:59
To coincide with my talk at the ChemAxon US UGM, I thought I'd contribute a full implementation of a generator for MDL MACCS 166-bit keys. This work is heavily based upon the previous implementation by Miklos Vargyas, and the SMARTS definitions developed and refined by Greg Landrum and Andrew Dalke. This implementation achieves ~65% on the standard Briem and Lessel benchmark, i.e. almost identical to the expected value for MACCS keys reported in the literature by MDL and others.
Enjoy,
Roger
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Roger Sayle, Ph.D.
CEO and founder
NextMove Software Ltd
Cambridge, UK