Dear RDKitters,
how do the MOE and RDKit implementations of VSA descriptors correlate?
I was looking into the documentation and only found a fingerprint
correlation plot. Not sure if there is a correlation plot for the
descriptors as well - or maybe it was part of my dreams.
Given that particular compound:
m2 = Chem.MolFromSmiles('Clc1cc(Oc2ccc(cc2C(NC)C)C)ccc1Cl')
Exemplary, the output for
print Descriptors.PEOE_VSA2(m2)
0.0
print Descriptors.PEOE_VSA6(m2)
40.8980654091
print Descriptors.SlogP_VSA6(m2)
36.3982024108
Switching into MOE gives these values:
PEOE_VSA+2
42.35798
PEOE_VSA-2
0
PEOE_VSA+6
0
PEOE_VSA-6
2.503756
SlogP_VSA6
7.001213
First question:
A partial charge calculation is not necessary, or am I wrong?
At least, the descriptor values are not different in the above case (data
not shown).
Second question:
Am I comparing apples with peas, or is the above case just a bad example?
Let's come to some text mining of the documentation:
MOE's PEOE_VSA doc:
PEOE_VSA+2: Sum of v_i where q_i is in the range [0.10, 0.15]
RDKit's doc:
MOE Charge VSA Descriptor 2 (-0.30 <= x < -0.25)
=> This agrees with MOE's PEOE_VSA-5 descriptor
For the example given from above, MOE's PEOE_VSA-5 agrees with RDKit's
PEOE_VSA2: it is 0.0.
But for other compounds, the descriptor values are different to a large
extent.
Can this discrepancy also arise from the VSA calculation?
Cheers & Thanks,
Paul
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