Noel, Thanks for doing this; it's a nice way to catch typos.
On Thu, Apr 24, 2008 at 9:03 AM, Noel O'Boyle <[email protected]> wrote: > MR > In OB, not in RDKit: set([-0.57540000000000002]) > In RDKit, not in OB: set([5.7538999999999998]) This is Me1 and is correct in the RDKit. > LOGP > In OB, not in RDKit: set([0.083900000000000002, -1.95, 0.081299999999999997, > 0.0 > 14999999999999999, 0.14410000000000001]) > In RDKit, not in OB: set([0.081199999999999994, 0.1411, > 0.010500000000000001, 0. > 083799999999999999, -0.19500000000000001]) > > The 0.1411 vs. 0.1441 error (LogP) in RDKit was identified yesterday > or so by Greg. I don't find 0.081199... in my parameter file. I do find 0.08129, which is correct for CS 0.1411 is the C1 typo (as you mention above) 0.0105 I don't find, though I do see 0.010508 (N9), which should be 0.01508 0.08379... I don't find, it's probably 0.08387 (N5), which is correct. -0.195 is N10, and should be -1.95(!!!) . this is the first of these that will make a substantial difference. I will be fixing these in the RDKit for the next release. -greg
