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You may have to re-run the function in the cell, to do this click the cell, then click the Formula bar, before finally pressing enter.

Structure

CR.structure(<cell containing a SMILES>)

Renders the smiles as a chemical structure diagram.

Formal Charge

CR.formalcharge(<cell containing a SMILES>)

Returns the formal charge.

Molar Refractivity

CR.molarrefractivity(<cell containing a SMILES>)

Returns the molar refractivity.

LogP

CR.logp(<cell containing a SMILES>)

Returns the logP value using Crippen's method.

LogD

CR.logd(<cell containing a SMILES>)

Returns the predicted CPlogD from a machine learning model (configured to return 80% confidence, option to be configurable in future releases).

The service used can be found at OpenRiskNet.

The supporting paper by Lapins M, Arvidsson S, Lampa S, Berg A, Schaal W, Alvarsson J, Spjuth O can be accessed at doi: 10.1186/s13321-018-0271-1.

Molecular Weight

CR.molecularweight(<cell containing a SMILES>)

Returns the molecular weight.

Exact Molecular Weight

CR.exactmolecularweight(<cell containing a SMILES>)

Returns the exact molecular weight.

Heavy Atom Molecular Weight

CR.heavyatommolecularweight(<cell containing a SMILES>)

Returns the heavy atom molecular weight.

FP Morgan Density 1

CR.fpmorgandensity1(<cell containing a SMILES>)

Returns fp morgan density 1.

FP Morgan Density 2

CR.fpmorgandensity2(<cell containing a SMILES>)

Returns fp morgan density 2.

FP Morgan Density 3

CR.fpmorgandensity3(<cell containing a SMILES>)

Returns fp morgan density 3.

Maximum Absolute Partial Charge

CR.maxabspartialcharge(<cell containing a SMILES>)

Returns the maximum absolute partial charge.

Maximum Partial Charge

CR.maxpartialcharge(<cell containing a SMILES>)

Returns the maximum partial charge.

Minimum Absolute Partial Charge

CR.minabspartialcharge(<cell containing a SMILES>)

Returns the minimum absolute partial charge.

Minimum Partial Charge

CR.minpartialcharge(<cell containing a SMILES>)

Returns the minimum partial charge.

Number of Radical Electrons

CR.numradicalelectrons(<cell containing a SMILES>)

Returns the number of radical electrons.

Number of Valence Electrons

CR.numvalenceelectrons(<cell containing a SMILES>)

Returns the number of valence electrons.

Percentage of sp3-hybridized carbon atoms

CR.fraction_csp3(<cell containing a SMILES>)

Returns the percentage of sp3-hybridized carbon atoms

Heavy Atom Count

CR.heavy_atom_count(<cell containing a SMILES>)

Returns the heavy atom count

Number of aliphatic carbocycles

CR.num_aliphatic_carbocycles(<cell containing a SMILES>)

Returns the number aliphatic carbocycles

Number of aliphatic heterocycles

CR.num_aliphatic_heterocycles(<cell containing a SMILES>)

Returns the number of aliphatic heterocycles

Number of aliphatic rings

CR.num_aliphatic_rings(<cell containing a SMILES>)

Returns the number of aliphatic rings

Number of aromatic carbocycles

CR.num_aromatic_carbocycles(<cell containing a SMILES>)

Returns the number aromatic carbocycles

Number of aromatic heterocycles

CR.num_aromatic_heterocycles(<cell containing a SMILES>)

Returns the number of aromatic heterocycles

Number of aromatic rings

CR.num_aromatic_rings(<cell containing a SMILES>)

Returns the number of aromatic rings

Number of hydrogen bond acceptors

CR.num_h_acceptors(<cell containing a SMILES>)

Returns the number of hydrogen bond acceptors

Number of hydrogen bond donors

CR.num_h_donors(<cell containing a SMILES>)

Returns the number of hydrogen bond donors

Number of heteroatoms

CR.num_heteroatoms(<cell containing a SMILES>)

Returns the number of heteroatoms

Number of rotatable bonds

CR.num_rotatable_bonds(<cell containing a SMILES>)

Returns the number of rotatable bonds

Number of saturated carbocycles

CR.num_saturated_carbocycles(<cell containing a SMILES>)

Returns the number of saturated carbocycles

Number of saturated heterocycles

CR.num_saturated_heterocycles(<cell containing a SMILES>)

Returns the number of saturated heterocycles

Number of saturated rings

CR.num_saturated_rings(<cell containing a SMILES>)

Returns the number of saturated rings

Ring count

CR.ring_count(<cell containing a SMILES>)

Returns the number of rings

Number of bonds

CR.num_bonds(<cell containing a SMILES>)

Returns the number of bonds

Topographical polar surface area (2D)

CR.topographical_polar_surface_area(<cell containing a SMILES>)

Returns the topographical polar surface area

Chi0n Descriptor

CR.chi0n(<cell containing a SMILES>)

Returns the Chi0n Descriptor

Chi0v descriptor

CR.chi0v(<cell containing a SMILES>)

Returns the Chi0v descriptor

Chi1n Descriptor

CR.chi1n(<cell containing a SMILES>)

Returns the Chi1n Descriptor

Chi1v descriptor

CR.chi1v(<cell containing a SMILES>)

Returns the Chi1v descriptor

Chi2n Descriptor

CR.chi2n(<cell containing a SMILES>)

Returns the Chi2n Descriptor

Chi2v descriptor

CR.chi2v(<cell containing a SMILES>)

Returns the Chi2v descriptor

Chi3n Descriptor

CR.chi3n(<cell containing a SMILES>)

Returns the Chi3n Descriptor

Chi3v descriptor

CR.chi3v(<cell containing a SMILES>)

Returns the Chi3v descriptor

Chi4n Descriptor

CR.chi4n(<cell containing a SMILES>)

Returns the Chi4n Descriptor

Chi4v descriptor

CR.chi4v(<cell containing a SMILES>)

Returns the Chi4v descriptor

Hall Kier Alpha

CR.hallKierAlpha(<cell containing a SMILES>)

Return the Hall Keir Alpha of a molecule

Hall-Kier Kappa1 Value

CR.kappa1(<cell containing a SMILES>)

Returns the Hall-Kier Kappa1 Value

Hall-Kier Kappa2 Value

CR.kappa2(<cell containing a SMILES>)

Returns the Hall-Kier Kappa2 Value

Hall-Kier Kappa3 Value

CR.kappa3(<cell containing a SMILES>)

Returns the Hall-Kier Kappa3 Value

Labute's ASA

CR.labuteASA(<cell containing a SMILES>)

Returns Labute's Approximate Surface Area (ASA from MOE)

PHI Descriptor (flexibility indicator)

CR.phi(<cell containing a SMILES>)

Returns the PHI Descriptor

Lipinski Rule of 5

CR.lipinskiruleof5(<cell containing a SMILES>)

Returns true or false base on the rules

Ghose

CR.ghose(<cell containing a SMILES>)

Returns true or false base on the rules

Veber

CR.veber(<cell containing a SMILES>)

Returns true or false base on the rules

Rule of 3

CR.ruleof3(<cell containing a SMILES>)

Returns true or false base on the rules

REOS

CR.reos(<cell containing a SMILES>)

Returns true or false base on the rules

Drug Like

CR.druglike(<cell containing a SMILES>)

Returns true or false base on the rules

SMILES From Name

CR.smilesfromname(<cell containing a SMILES>)

Returns the smiles for the name provided

IUPAC Name From SMILES

CR.iupacnamefromsmiles(<cell containing a SMILES>)

Returns the IUPAC name from the SMILES name provided

Inchi

CR.inchi(<cell containing SMILES>)

Returns the Inchi for the compound.

Inchi Key

CR.inchikey(<cell containing SMILES>)

Returns the Inchi Key for the compound.

MOL Block

CR.molblock(<cell containing SMILES>)

Returns the MOL Block for the compound.

Kekule Form

CR.kekule_form(<cell containing SMILES>)

Returns the Kekule Form for the compound.

Aromatic Form

CR.aromatic_form(<cell containing SMILES>)

Returns the Aromatic Form for the compound.

v3K MOL Block

CR.v3Kmolblock(<cell containing SMILES>)

Returns the V3K MOL Block for the compound.

Morgan Fingerprint

CR.morgan_fp(<cell containing SMILES>)

Returns the Morgan Fingerprint for the compound.

Pattern Fingerprint

CR.pattern_fp(<cell containing SMILES>)

Returns the Pattern Fingerprint for the compound.

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