| 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.
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| 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 |