rdkit.Chem.MolSurf module — The RDKit 2016.09.1 documentation

# 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