rdkit.Chem.MolSurf module

Exposes functionality for MOE-like approximate molecular surface area descriptors.

The MOE-like VSA descriptors are also calculated here

rdkit.Chem.MolSurf.LabuteASA(*x, **y)

rdkit.Chem.MolSurf.PEOE_VSA1(x, y=0)

MOE Charge VSA Descriptor 1 (-inf < x < -0.30)

rdkit.Chem.MolSurf.PEOE_VSA10(x, y=9)

MOE Charge VSA Descriptor 10 ( 0.10 <= x < 0.15)

rdkit.Chem.MolSurf.PEOE_VSA11(x, y=10)

MOE Charge VSA Descriptor 11 ( 0.15 <= x < 0.20)

rdkit.Chem.MolSurf.PEOE_VSA12(x, y=11)

MOE Charge VSA Descriptor 12 ( 0.20 <= x < 0.25)

rdkit.Chem.MolSurf.PEOE_VSA13(x, y=12)

MOE Charge VSA Descriptor 13 ( 0.25 <= x < 0.30)

rdkit.Chem.MolSurf.PEOE_VSA14(x, y=13)

MOE Charge VSA Descriptor 14 ( 0.30 <= x < inf)

rdkit.Chem.MolSurf.PEOE_VSA2(x, y=1)

MOE Charge VSA Descriptor 2 (-0.30 <= x < -0.25)

rdkit.Chem.MolSurf.PEOE_VSA3(x, y=2)

MOE Charge VSA Descriptor 3 (-0.25 <= x < -0.20)

rdkit.Chem.MolSurf.PEOE_VSA4(x, y=3)

MOE Charge VSA Descriptor 4 (-0.20 <= x < -0.15)

rdkit.Chem.MolSurf.PEOE_VSA5(x, y=4)

MOE Charge VSA Descriptor 5 (-0.15 <= x < -0.10)

rdkit.Chem.MolSurf.PEOE_VSA6(x, y=5)

MOE Charge VSA Descriptor 6 (-0.10 <= x < -0.05)

rdkit.Chem.MolSurf.PEOE_VSA7(x, y=6)

MOE Charge VSA Descriptor 7 (-0.05 <= x < 0.00)

rdkit.Chem.MolSurf.PEOE_VSA8(x, y=7)

MOE Charge VSA Descriptor 8 ( 0.00 <= x < 0.05)

rdkit.Chem.MolSurf.PEOE_VSA9(x, y=8)

MOE Charge VSA Descriptor 9 ( 0.05 <= x < 0.10)

rdkit.Chem.MolSurf.SMR_VSA1(x, y=0)

MOE MR VSA Descriptor 1 (-inf < x < 1.29)

rdkit.Chem.MolSurf.SMR_VSA10(x, y=9)

MOE MR VSA Descriptor 10 ( 4.00 <= x < inf)

rdkit.Chem.MolSurf.SMR_VSA2(x, y=1)

MOE MR VSA Descriptor 2 ( 1.29 <= x < 1.82)

rdkit.Chem.MolSurf.SMR_VSA3(x, y=2)

MOE MR VSA Descriptor 3 ( 1.82 <= x < 2.24)

rdkit.Chem.MolSurf.SMR_VSA4(x, y=3)

MOE MR VSA Descriptor 4 ( 2.24 <= x < 2.45)

rdkit.Chem.MolSurf.SMR_VSA5(x, y=4)

MOE MR VSA Descriptor 5 ( 2.45 <= x < 2.75)

rdkit.Chem.MolSurf.SMR_VSA6(x, y=5)

MOE MR VSA Descriptor 6 ( 2.75 <= x < 3.05)

rdkit.Chem.MolSurf.SMR_VSA7(x, y=6)

MOE MR VSA Descriptor 7 ( 3.05 <= x < 3.63)

rdkit.Chem.MolSurf.SMR_VSA8(x, y=7)

MOE MR VSA Descriptor 8 ( 3.63 <= x < 3.80)

rdkit.Chem.MolSurf.SMR_VSA9(x, y=8)

MOE MR VSA Descriptor 9 ( 3.80 <= x < 4.00)

rdkit.Chem.MolSurf.SlogP_VSA1(x, y=0)

MOE logP VSA Descriptor 1 (-inf < x < -0.40)

rdkit.Chem.MolSurf.SlogP_VSA10(x, y=9)

MOE logP VSA Descriptor 10 ( 0.40 <= x < 0.50)

rdkit.Chem.MolSurf.SlogP_VSA11(x, y=10)

MOE logP VSA Descriptor 11 ( 0.50 <= x < 0.60)

rdkit.Chem.MolSurf.SlogP_VSA12(x, y=11)

MOE logP VSA Descriptor 12 ( 0.60 <= x < inf)

rdkit.Chem.MolSurf.SlogP_VSA2(x, y=1)

MOE logP VSA Descriptor 2 (-0.40 <= x < -0.20)

rdkit.Chem.MolSurf.SlogP_VSA3(x, y=2)

MOE logP VSA Descriptor 3 (-0.20 <= x < 0.00)

rdkit.Chem.MolSurf.SlogP_VSA4(x, y=3)

MOE logP VSA Descriptor 4 ( 0.00 <= x < 0.10)

rdkit.Chem.MolSurf.SlogP_VSA5(x, y=4)

MOE logP VSA Descriptor 5 ( 0.10 <= x < 0.15)

rdkit.Chem.MolSurf.SlogP_VSA6(x, y=5)

MOE logP VSA Descriptor 6 ( 0.15 <= x < 0.20)

rdkit.Chem.MolSurf.SlogP_VSA7(x, y=6)

MOE logP VSA Descriptor 7 ( 0.20 <= x < 0.25)

rdkit.Chem.MolSurf.SlogP_VSA8(x, y=7)

MOE logP VSA Descriptor 8 ( 0.25 <= x < 0.30)

rdkit.Chem.MolSurf.SlogP_VSA9(x, y=8)

MOE logP VSA Descriptor 9 ( 0.30 <= x < 0.40)

rdkit.Chem.MolSurf.TPSA(*x, **y)

rdkit.Chem.MolSurf.pyLabuteASA(mol, includeHs=1)

calculates Labute’s Approximate Surface Area (ASA from MOE)

Definition from P. Labute’s article in the Journal of the Chemical Computing Group and J. Mol. Graph. Mod. _18_ 464-477 (2000)

rdkit.Chem.MolSurf.pyPEOE_VSA_(mol, bins=None, force=1)

Internal Use Only

rdkit.Chem.MolSurf.pySMR_VSA_(mol, bins=None, force=1)

Internal Use Only

rdkit.Chem.MolSurf.pySlogP_VSA_(mol, bins=None, force=1)

Internal Use Only