Molecular Descriptors and Fingerprints in RDKit

Molecular Descriptors

Molecular descriptors are numerical representations of chemical structures and properties. RDKit provides a wide range of descriptors that can be used for various applications, such as QSAR modeling, virtual screening, and property prediction.

Calculating Molecular Descriptors

You can calculate molecular descriptors using the Descriptors module in RDKit. Here’s an example:

from rdkit import Chem
from rdkit.Chem import Descriptors

# Create a molecule from SMILES
mol = Chem.MolFromSmiles('CN1C=NC2=C1C(=O)N(C(=O)N2C)C')

# Calculate descriptors
molecular_weight = Descriptors.MolWt(mol)
heavy_atoms = Descriptors.HeavyAtomCount(mol)
hydrogen_acceptors = Descriptors.NumHAcceptors(mol)
hydrogen_donors = Descriptors.NumHDonors(mol)


print(f"Molecular Weight: {molecular_weight:.2f}")
print(f"Heavy Atom Count: {heavy_atoms}")
print(f"Hydrogen Acceptors: {hydrogen_acceptors}")
print(f"Hydrogen Donors: {hydrogen_donors}")
Molecular Weight: 194.19
Heavy Atom Count: 14
Hydrogen Acceptors: 6
Hydrogen Donors: 0

RDKit provides many other descriptors, including:

  • Descriptors.NumRotatableBonds(mol): Number of rotatable bonds
  • Descriptors.HeavyAtomCount(mol): Number of heavy atoms
  • Descriptors.NumHAcceptors(mol): Number of hydrogen bond acceptors
  • Descriptors.NumHDonors(mol): Number of hydrogen bond donors
  • Descriptors.MolWt(mol): Molecular weight
  • Descriptors.MolLogP(mol): LogP value
  • Descriptors.TPSA(mol): Topological polar surface area

LogP, also known as the partition coefficient, is a crucial parameter in chemistry, particularly in drug discovery and development. It represents the logarithm of the partition coefficient of a solute between octanol and water at near infinite dilution. LogP is a measure of the preference of a compound to dissolve in either water or an organic solvent, such as octanol, when uncharged.

You can explore the complete list of 210 available descriptors from this Greg Landrum blog post.

To list them all use the following:

from rdkit.Chem import Descriptors
[print(descriptor) for descriptor in Descriptors._descList[:10]] # truncated to 10 entries
print(len(Descriptors._descList))
('MaxAbsEStateIndex', <function MaxAbsEStateIndex at 0x13fca7ac0>)
('MaxEStateIndex', <function MaxEStateIndex at 0x13fca79a0>)
('MinAbsEStateIndex', <function MinAbsEStateIndex at 0x13fca7b50>)
('MinEStateIndex', <function MinEStateIndex at 0x13fca7a30>)
('qed', <function qed at 0x13fce27a0>)
('SPS', <function SPS at 0x13fce2b00>)
('MolWt', <function <lambda> at 0x13fce3130>)
('HeavyAtomMolWt', <function HeavyAtomMolWt at 0x13fce31c0>)
('ExactMolWt', <function <lambda> at 0x13fce3250>)
('NumValenceElectrons', <function NumValenceElectrons at 0x13fce32e0>)
210

Mordred Descriptors

Mordred is a comprehensive, open-source chemical descriptor calculation tool designed for use in cheminformatics, drug discovery, and materials science. It can compute a vast array of descriptors based on molecular structure, ranging from simple atomic counts to more complex 3D geometry calculations. Mordred is compatible with the RDKit library, allowing for seamless integration into Python-based cheminformatics workflows. Here, we’ll cover some key aspects of Mordred descriptors.

Overview

Chemical descriptors are numerical values that represent chemical information encoded within a molecular structure. These descriptors play a crucial role in the quantitative analysis of chemical compounds, enabling researchers to apply statistical and machine learning models to predict physicochemical properties, biological activity, environmental fate, and more.

Types of Descriptors

Mordred calculates over a thousand descriptors, which can be broadly categorized into several types:

  • Constitutional Descriptors: Basic counts of atoms, bonds, molecular size, and other simple characteristics of the molecule’s constitution.
  • Topological Descriptors: Derived from the molecule’s graph representation, including connectivity, branching, and molecular shape indices.
  • Geometrical Descriptors: Relate to the 3D structure of the molecule, including distances, angles, and molecular volume.
  • Electronic Descriptors: Reflect the electronic distribution and potential energy surface characteristics, often used in quantum chemical calculations.
  • Hydrophobicity and Hydrophilicity Descriptors: Capture the molecule’s partitioning behavior between hydrophobic and hydrophilic environments, which is critical in drug design for understanding solubility and permeability.

Installation and Usage

Mordred is easy to install using pip:

pip install mordred

To use Mordred, you need a molecule object from RDKit. Here’s a simple example:

from mordred import Calculator, descriptors
from rdkit import Chem

# Create a molecule object
mol = Chem.MolFromSmiles("CN1C=NC2=C1C(=O)N(C(=O)N2C)C")

# Create a calculator with all descriptors
calc = Calculator(descriptors, ignore_3D=True)

# Calculate descriptors for the molecule
result = calc(mol)

# Convert the result to a dictionary
descriptors_dict = result.asdict()
descriptors_dict
{'ABC': <mordred.error.Error at 0x107db4a60>,
 'ABCGG': <mordred.error.Error at 0x16829c7f0>,
 'nAcid': 0,
 'nBase': 0,
 'SpAbs_A': 17.668228976605832,
 'SpMax_A': 2.504976898746481,
 'SpDiam_A': 4.932792612901732,
 'SpAD_A': 17.668228976605832,
 'SpMAD_A': 1.262016355471845,
 'LogEE_A': 3.5865898111484813,
 'VE1_A': 3.4560842310452404,
 'VE2_A': 0.2468631593603743,
 'VE3_A': 1.5766084596749437,
 'VR1_A': 57.28665037374301,
 'VR2_A': 4.0919035981245,
 'VR3_A': 4.384539855427742,
 'nAromAtom': 9,
 'nAromBond': 10,
 'nAtom': 24,
 'nHeavyAtom': 14,
 'nSpiro': 0,
 'nBridgehead': 0,
 'nHetero': 6,
 'nH': 10,
 'nB': 0,
 'nC': 8,
 'nN': 4,
 'nO': 2,
 'nS': 0,
 'nP': 0,
 'nF': 0,
 'nCl': 0,
 'nBr': 0,
 'nI': 0,
 'nX': 0,
 'ATS0dv': 248.0,
 'ATS1dv': 245.0,
 'ATS2dv': 384.0,
 'ATS3dv': 353.0,
 'ATS4dv': 278.0,
 'ATS5dv': 68.0,
 'ATS6dv': 6.0,
 'ATS7dv': 0.0,
 'ATS8dv': 0.0,
 'ATS0d': 86.0,
 'ATS1d': 105.0,
 'ATS2d': 172.0,
 'ATS3d': 167.0,
 'ATS4d': 146.0,
 'ATS5d': 92.0,
 'ATS6d': 51.0,
 'ATS7d': 24.0,
 'ATS8d': 0.0,
 'ATS0s': 156.11111111111111,
 'ATS1s': 92.55555555555557,
 'ATS2s': 155.66666666666669,
 'ATS3s': 207.11111111111114,
 'ATS4s': 311.6666666666667,
 'ATS5s': 148.99999999999997,
 'ATS6s': 100.0,
 'ATS7s': 42.0,
 'ATS8s': 0.0,
 'ATS0Z': 622.0,
 'ATS1Z': 690.0,
 'ATS2Z': 1055.0,
 'ATS3Z': 1210.0,
 'ATS4Z': 1101.0,
 'ATS5Z': 563.0,
 'ATS6Z': 227.0,
 'ATS7Z': 45.0,
 'ATS8Z': 0.0,
 'ATS0m': 2460.993806,
 'ATS1m': 2644.5459470000005,
 'ATS2m': 4045.596023,
 'ATS3m': 4595.614281000002,
 'ATS4m': 3920.8300550000004,
 'ATS5m': 1807.5967239999995,
 'ATS6m': 541.2565649999999,
 'ATS7m': 69.71832,
 'ATS8m': 0.0,
 'ATS0v': 5105.010905119388,
 'ATS1v': 6130.97316380809,
 'ATS2v': 9221.165269254125,
 'ATS3v': 10674.856578381183,
 'ATS4v': 9553.424246224444,
 'ATS5v': 6259.132199731515,
 'ATS6v': 3444.683193490577,
 'ATS7v': 898.7995249259359,
 'ATS8v': 0.0,
 'ATS0se': 195.018744,
 'ATS1se': 202.80308400000007,
 'ATS2se': 353.98422000000005,
 'ATS3se': 375.96122000000014,
 'ATS4se': 484.5447,
 'ATS5se': 337.180872,
 'ATS6se': 288.61167600000005,
 'ATS7se': 169.501248,
 'ATS8se': 0.0,
 'ATS0pe': 161.0536,
 'ATS1pe': 171.92100000000005,
 'ATS2pe': 295.28509999999994,
 'ATS3pe': 316.9378000000001,
 'ATS4pe': 400.29449999999997,
 'ATS5pe': 274.3496,
 'ATS6pe': 223.77800000000002,
 'ATS7pe': 124.34400000000002,
 'ATS8pe': 0.0,
 'ATS0are': 160.59959999999998,
 'ATS1are': 169.425,
 'ATS2are': 294.2387,
 'ATS3are': 312.9198,
 'ATS4are': 400.5819,
 'ATS5are': 273.02199999999993,
 'ATS6are': 222.392,
 'ATS7are': 124.74000000000002,
 'ATS8are': 0.0,
 'ATS0p': 32.88373704849,
 'ATS1p': 39.59892310000001,
 'ATS2p': 59.548551443641,
 'ATS3p': 69.32841051000001,
 'ATS4p': 63.642290518547,
 'ATS5p': 47.157945114,
 'ATS6p': 32.171525592188,
 'ATS7p': 10.941174959828999,
 'ATS8p': 0.0,
 'ATS0i': 4079.3941918074897,
 'ATS1i': 3891.7424346690004,
 'ATS2i': 7432.182669187542,
 'ATS3i': 7143.074099610902,
 'ATS4i': 9847.760635090197,
 'ATS5i': 7088.603621110799,
 'ATS6i': 6615.344057254588,
 'ATS7i': 4438.823522597679,
 'ATS8i': 0.0,
 'AATS0dv': 10.333333333333334,
 'AATS1dv': 9.8,
 'AATS2dv': 8.930232558139535,
 'AATS3dv': 7.673913043478261,
 'AATS4dv': 4.87719298245614,
 'AATS5dv': 1.619047619047619,
 'AATS6dv': 0.15384615384615385,
 'AATS7dv': 0.0,
 'AATS8dv': <mordred.error.Missing at 0x16829c8b0>,
 'AATS0d': 3.5833333333333335,
 'AATS1d': 4.2,
 'AATS2d': 4.0,
 'AATS3d': 3.630434782608696,
 'AATS4d': 2.56140350877193,
 'AATS5d': 2.1904761904761907,
 'AATS6d': 1.3076923076923077,
 'AATS7d': 1.0,
 'AATS8d': <mordred.error.Missing at 0x16829c940>,
 'AATS0s': 6.50462962962963,
 'AATS1s': 3.7022222222222227,
 'AATS2s': 3.6201550387596906,
 'AATS3s': 4.5024154589371985,
 'AATS4s': 5.4678362573099415,
 'AATS5s': 3.547619047619047,
 'AATS6s': 2.5641025641025643,
 'AATS7s': 1.75,
 'AATS8s': <mordred.error.Missing at 0x16829c9a0>,
 'AATS0Z': 25.916666666666668,
 'AATS1Z': 27.6,
 'AATS2Z': 24.53488372093023,
 'AATS3Z': 26.304347826086957,
 'AATS4Z': 19.31578947368421,
 'AATS5Z': 13.404761904761905,
 'AATS6Z': 5.82051282051282,
 'AATS7Z': 1.875,
 'AATS8Z': <mordred.error.Missing at 0x16829ca00>,
 'AATS0m': 102.54140858333334,
 'AATS1m': 105.78183788000003,
 'AATS2m': 94.08362844186047,
 'AATS3m': 99.90465828260874,
 'AATS4m': 68.78649219298246,
 'AATS5m': 43.03801723809523,
 'AATS6m': 13.878373461538459,
 'AATS7m': 2.9049300000000002,
 'AATS8m': <mordred.error.Missing at 0x16829ca60>,
 'AATS0v': 212.70878771330783,
 'AATS1v': 245.23892655232362,
 'AATS2v': 214.44570393614242,
 'AATS3v': 232.0620995300257,
 'AATS4v': 167.60393414428847,
 'AATS5v': 149.02695713646466,
 'AATS6v': 88.32521008950198,
 'AATS7v': 37.44998020524733,
 'AATS8v': <mordred.error.Missing at 0x16829cac0>,
 'AATS0se': 8.125781,
 'AATS1se': 8.112123360000004,
 'AATS2se': 8.232191162790699,
 'AATS3se': 8.173070000000003,
 'AATS4se': 8.500784210526316,
 'AATS5se': 8.028116,
 'AATS6se': 7.400299384615386,
 'AATS7se': 7.062552,
 'AATS8se': <mordred.error.Missing at 0x16829cb20>,
 'AATS0pe': 6.710566666666666,
 'AATS1pe': 6.876840000000002,
 'AATS2pe': 6.867095348837208,
 'AATS3pe': 6.889952173913046,
 'AATS4pe': 7.022710526315789,
 'AATS5pe': 6.532133333333333,
 'AATS6pe': 5.737897435897437,
 'AATS7pe': 5.181000000000001,
 'AATS8pe': <mordred.error.Missing at 0x16829cb80>,
 'AATS0are': 6.691649999999999,
 'AATS1are': 6.777,
 'AATS2are': 6.842760465116279,
 'AATS3are': 6.802604347826088,
 'AATS4are': 7.027752631578948,
 'AATS5are': 6.500523809523808,
 'AATS6are': 5.702358974358974,
 'AATS7are': 5.197500000000001,
 'AATS8are': <mordred.error.Missing at 0x16829cbe0>,
 'AATS0p': 1.3701557103537498,
 'AATS1p': 1.5839569240000002,
 'AATS2p': 1.3848500335730465,
 'AATS3p': 1.5071393589130437,
 'AATS4p': 1.1165314126060877,
 'AATS5p': 1.122808217,
 'AATS6p': 0.8249109126202051,
 'AATS7p': 0.45588228999287495,
 'AATS8p': <mordred.error.Missing at 0x16829cc40>,
 'AATS0i': 169.97475799197875,
 'AATS1i': 155.66969738676002,
 'AATS2i': 172.8414574229661,
 'AATS3i': 155.28421955675873,
 'AATS4i': 172.7677304401789,
 'AATS5i': 168.77627669311428,
 'AATS6i': 169.62420659627148,
 'AATS7i': 184.95098010823662,
 'AATS8i': <mordred.error.Missing at 0x16829cca0>,
 'ATSC0c': 0.7148225324330465,
 'ATSC1c': -0.5255256355213916,
 'ATSC2c': 0.19926374915905842,
 'ATSC3c': 0.018659211194084008,
 'ATSC4c': 0.009489195458824033,
 'ATSC5c': -0.08563765764407708,
 'ATSC6c': 0.007605606789622789,
 'ATSC7c': 0.018734264347356255,
 'ATSC8c': 0.0,
 'ATSC0dv': 126.5,
 'ATSC1dv': 65.5625,
 'ATSC2dv': 61.6875,
 'ATSC3dv': -28.375,
 'ATSC4dv': -144.4375,
 'ATSC5dv': -122.125,
 'ATSC6dv': 23.4375,
 'ATSC7dv': 81.0,
 'ATSC8dv': 0.0,
 'ATSC0d': 19.333333333333336,
 'ATSC1d': 12.777777777777779,
 'ATSC2d': 3.111111111111108,
 'ATSC3d': -13.555555555555559,
 'ATSC4d': -17.333333333333336,
 'ATSC5d': -14.666666666666668,
 'ATSC6d': 9.333333333333337,
 'ATSC7d': 10.66666666666667,
 'ATSC8d': 0.0,
 'ATSC0s': 61.43981481481481,
 'ATSC1s': -3.4673996913580236,
 'ATSC2s': 6.184220679012349,
 'ATSC3s': -1.3753858024691386,
 'ATSC4s': -9.669560185185206,
 'ATSC5s': -17.667824074074073,
 'ATSC6s': -10.311921296296289,
 'ATSC7s': 5.5879629629629735,
 'ATSC8s': 0.0,
 'ATSC0Z': 188.5,
 'ATSC1Z': 15.3125,
 'ATSC2Z': 114.6875,
 'ATSC3Z': 13.625,
 'ATSC4Z': -151.6875,
 'ATSC5Z': -221.125,
 'ATSC6Z': -50.3125,
 'ATSC7Z': 185.25,
 'ATSC8Z': 0.0,
 'ATSC0m': 889.6892378333333,
 'ATSC1m': 70.12755184027789,
 'ATSC2m': 551.8834603819446,
 'ATSC3m': 51.54076090277802,
 'ATSC4m': -712.4789795208333,
 'ATSC5m': -1047.3665955416666,
 'ATSC6m': -244.1833193958334,
 'ATSC7m': 885.6325024166663,
 'ATSC8m': 0.0,
 'ATSC0v': 1043.7159360880908,
 'ATSC1v': -206.65861744242875,
 'ATSC2v': 1060.3030270452648,
 'ATSC3v': -553.3984949497792,
 'ATSC4v': -464.2313979430995,
 'ATSC5v': -978.5212886026682,
 'ATSC6v': -501.7056088010689,
 'ATSC7v': 1122.3544126497345,
 'ATSC8v': 0.0,
 'ATSC0se': 2.5107113333333326,
 'ATSC1se': -0.26279397222222256,
 'ATSC2se': 0.7030541944444426,
 'ATSC3se': 0.2620389444444432,
 'ATSC4se': -1.127984750000004,
 'ATSC5se': -1.4131494999999996,
 'ATSC6se': -0.03567024999999585,
 'ATSC7se': 0.6191496666666703,
 'ATSC8se': 0.0,
 'ATSC0pe': 3.767199999999999,
 'ATSC1pe': -0.03420000000000079,
 'ATSC2pe': 1.1922999999999988,
 'ATSC3pe': 0.8545999999999991,
 'ATSC4pe': -2.4446999999999988,
 'ATSC5pe': -3.0519999999999987,
 'ATSC6pe': -0.1707999999999991,
 'ATSC7pe': 1.7711999999999986,
 'ATSC8pe': 0.0,
 'ATSC0are': 4.131333333333332,
 'ATSC1are': -0.20995555555555534,
 'ATSC2are': 1.2266777777777778,
 'ATSC3are': 0.8343777777777778,
 'ATSC4are': -2.4362333333333295,
 'ATSC5are': -3.018866666666664,
 'ATSC6are': -0.07993333333333524,
 'ATSC7are': 1.6182666666666632,
 'ATSC8are': 0.0,
 'ATSC0p': 4.6478462349525,
 'ATSC1p': -1.9928731119359373,
 'ATSC2p': 5.136984753136936,
 'ATSC3p': -4.162027909481875,
 'ATSC4p': -0.33842219680518765,
 'ATSC5p': -2.724747738836876,
 'ATSC6p': -2.264122891001062,
 'ATSC7p': 4.021285977447752,
 'ATSC8p': 0.0,
 'ATSC0i': 37.95851385545248,
 'ATSC1i': -36.3868298934984,
 'ATSC2i': 42.3440084284619,
 'ATSC3i': -30.650837563194305,
 'ATSC4i': 4.686816028732293,
 'ATSC5i': 3.9495018118256304,
 'ATSC6i': -12.237863495476052,
 'ATSC7i': 9.315947755422705,
 'ATSC8i': 0.0,
 'AATSC0c': 0.029784272184710272,
 'AATSC1c': -0.021021025420855665,
 'AATSC2c': 0.004634040678117637,
 'AATSC3c': 0.000405635025958348,
 'AATSC4c': 0.00016647711331270235,
 'AATSC5c': -0.0020389918486685018,
 'AATSC6c': 0.00019501555870827665,
 'AATSC7c': 0.0007805943478065106,
 'AATSC8c': <mordred.error.Missing at 0x16829cd00>,
 'AATSC0dv': 5.270833333333333,
 'AATSC1dv': 2.6225,
 'AATSC2dv': 1.434593023255814,
 'AATSC3dv': -0.6168478260869565,
 'AATSC4dv': -2.5339912280701755,
 'AATSC5dv': -2.9077380952380953,
 'AATSC6dv': 0.6009615384615384,
 'AATSC7dv': 3.375,
 'AATSC8dv': <mordred.error.Missing at 0x16829cd90>,
 'AATSC0d': 0.8055555555555557,
 'AATSC1d': 0.5111111111111112,
 'AATSC2d': 0.07235142118863042,
 'AATSC3d': -0.29468599033816434,
 'AATSC4d': -0.304093567251462,
 'AATSC5d': -0.34920634920634924,
 'AATSC6d': 0.2393162393162394,
 'AATSC7d': 0.4444444444444446,
 'AATSC8d': <mordred.error.Missing at 0x16829cdc0>,
 'AATSC0s': 2.559992283950617,
 'AATSC1s': -0.13869598765432095,
 'AATSC2s': 0.14381908555842673,
 'AATSC3s': -0.02989969135802475,
 'AATSC4s': -0.1696414067576352,
 'AATSC5s': -0.4206624779541446,
 'AATSC6s': -0.2644082383665715,
 'AATSC7s': 0.23283179012345723,
 'AATSC8s': <mordred.error.Missing at 0x16829ce20>,
 'AATSC0Z': 7.854166666666667,
 'AATSC1Z': 0.6125,
 'AATSC2Z': 2.667151162790698,
 'AATSC3Z': 0.296195652173913,
 'AATSC4Z': -2.661184210526316,
 'AATSC5Z': -5.2648809523809526,
 'AATSC6Z': -1.2900641025641026,
 'AATSC7Z': 7.71875,
 'AATSC8Z': <mordred.error.Missing at 0x16829ce80>,
 'AATSC0m': 37.07038490972222,
 'AATSC1m': 2.8051020736111156,
 'AATSC2m': 12.834499078649873,
 'AATSC3m': 1.1204513239734353,
 'AATSC4m': -12.499631219663742,
 'AATSC5m': -24.937299893849204,
 'AATSC6m': -6.261110753739318,
 'AATSC7m': 36.90135426736109,
 'AATSC8m': <mordred.error.Missing at 0x16829cee0>,
 'AATSC0v': 43.48816400367045,
 'AATSC1v': -8.26634469769715,
 'AATSC2v': 24.658209931285228,
 'AATSC3v': -12.030402064125635,
 'AATSC4v': -8.144410490229816,
 'AATSC5v': -23.298125919111147,
 'AATSC6v': -12.864246379514586,
 'AATSC7v': 46.76476719373894,
 'AATSC8v': <mordred.error.Missing at 0x16829cf40>,
 'AATSC0se': 0.1046129722222222,
 'AATSC1se': -0.010511758888888903,
 'AATSC2se': 0.016350097545219596,
 'AATSC3se': 0.005696498792270505,
 'AATSC4se': -0.019789206140350946,
 'AATSC5se': -0.03364641666666666,
 'AATSC6se': -0.0009146217948716884,
 'AATSC7se': 0.025797902777777926,
 'AATSC8se': <mordred.error.Missing at 0x16829cfa0>,
 'AATSC0pe': 0.15696666666666662,
 'AATSC1pe': -0.0013680000000000317,
 'AATSC2pe': 0.027727906976744158,
 'AATSC3pe': 0.0185782608695652,
 'AATSC4pe': -0.042889473684210505,
 'AATSC5pe': -0.07266666666666663,
 'AATSC6pe': -0.0043794871794871565,
 'AATSC7pe': 0.07379999999999994,
 'AATSC8pe': <mordred.error.Missing at 0x16829d000>,
 'AATSC0are': 0.17213888888888884,
 'AATSC1are': -0.008398222222222213,
 'AATSC2are': 0.02852739018087855,
 'AATSC3are': 0.018138647342995168,
 'AATSC4are': -0.04274093567251455,
 'AATSC5are': -0.07187777777777772,
 'AATSC6are': -0.0020495726495726985,
 'AATSC7are': 0.06742777777777763,
 'AATSC8are': <mordred.error.Missing at 0x16829d060>,
 'AATSC0p': 0.19366025978968748,
 'AATSC1p': -0.0797149244774375,
 'AATSC2p': 0.11946476170085897,
 'AATSC3p': -0.09047886759743207,
 'AATSC4p': -0.005937231522898029,
 'AATSC5p': -0.06487494616278276,
 'AATSC6p': -0.05805443310259133,
 'AATSC7p': 0.16755358239365634,
 'AATSC8p': <mordred.error.Missing at 0x16829d0c0>,
 'AATSC0i': 1.5816047439771868,
 'AATSC1i': -1.455473195739936,
 'AATSC2i': 0.9847443820572535,
 'AATSC3i': -0.6663225557216154,
 'AATSC4i': 0.08222484260933847,
 'AATSC5i': 0.09403575742441977,
 'AATSC6i': -0.3137913716788731,
 'AATSC7i': 0.38816448980927937,
 'AATSC8i': <mordred.error.Missing at 0x16829d120>,
 'MATS1c': -0.7057760314064947,
 'MATS2c': 0.15558683621272162,
 'MATS3c': 0.013619101499031437,
 'MATS4c': 0.005589430296643717,
 'MATS5c': -0.06845867631156072,
 'MATS6c': 0.006547601952428695,
 'MATS7c': 0.026208273378834756,
 'MATS8c': <mordred.error.Missing at 0x16829cd00>,
 'MATS1dv': 0.4975494071146245,
 'MATS2dv': 0.27217575144774336,
 'MATS3dv': -0.11703041759752535,
 'MATS4dv': -0.4807572290409819,
 'MATS5dv': -0.5516657255787691,
 'MATS6dv': 0.11401641836424445,
 'MATS7dv': 0.6403162055335968,
 'MATS8dv': <mordred.error.Missing at 0x16829cd90>,
 'MATS1d': 0.6344827586206897,
 'MATS2d': 0.08981555733761017,
 'MATS3d': -0.36581709145427294,
 'MATS4d': -0.37749546279491836,
 'MATS5d': -0.4334975369458128,
 'MATS6d': 0.297082228116711,
 'MATS7d': 0.5517241379310346,
 'MATS8d': <mordred.error.Missing at 0x16829cdc0>,
 'MATS1s': -0.054178283475246766,
 'MATS2s': 0.056179499625867255,
 'MATS3s': -0.011679602140004545,
 'MATS4s': -0.06626637424697318,
 'MATS5s': -0.1643217757301097,
 'MATS6s': -0.10328477942071485,
 'MATS7s': 0.09095019214829345,
 'MATS8s': <mordred.error.Missing at 0x16829ce20>,
 'MATS1Z': 0.07798408488063661,
 'MATS2Z': 0.33958423292825857,
 'MATS3Z': 0.03771191327413216,
 'MATS4Z': -0.3388245148680721,
 'MATS5Z': -0.6703296703296704,
 'MATS6Z': -0.16425219342991226,
 'MATS7Z': 0.9827586206896551,
 'MATS8Z': <mordred.error.Missing at 0x16829ce80>,
 'MATS1m': 0.07566962362118444,
 'MATS2m': 0.3462197414433603,
 'MATS3m': 0.03022497140782537,
 'MATS4m': -0.337186442765679,
 'MATS5m': -0.6727014017949691,
 'MATS6m': -0.1688979159236422,
 'MATS7m': 0.9954402781958491,
 'MATS8m': <mordred.error.Missing at 0x16829cee0>,
 'MATS1v': -0.19008263252961108,
 'MATS2v': 0.567009679442987,
 'MATS3v': -0.2766362374624566,
 'MATS4v': -0.18727878439619616,
 'MATS5v': -0.5357348706913624,
 'MATS6v': -0.2958102894026253,
 'MATS7v': 1.0753447119494846,
 'MATS8v': <mordred.error.Missing at 0x16829cf40>,
 'MATS1se': -0.10048236528983702,
 'MATS2se': 0.1562913011446439,
 'MATS3se': 0.05445308235932559,
 'MATS4se': -0.18916589138022089,
 'MATS5se': -0.32162757593000874,
 'MATS6se': -0.008742909941692698,
 'MATS7se': 0.2466032866648431,
 'MATS8se': <mordred.error.Missing at 0x16829cfa0>,
 'MATS1pe': -0.008715226162667438,
 'MATS2pe': 0.17664837742669887,
 'MATS3pe': 0.1183580008679032,
 'MATS4pe': -0.27323937365179773,
 'MATS5pe': -0.46294330006370765,
 'MATS6pe': -0.027900746524658047,
 'MATS7pe': 0.47016351667020573,
 'MATS8pe': <mordred.error.Missing at 0x16829d000>,
 'MATS1are': -0.0487874778118444,
 'MATS2are': 0.16572309932412913,
 'MATS3are': 0.10537216465190032,
 'MATS4are': -0.24829331680014916,
 'MATS5are': -0.41755688236243327,
 'MATS6are': -0.011906505629274998,
 'MATS7are': 0.39170566403098195,
 'MATS8are': <mordred.error.Missing at 0x16829d060>,
 'MATS1p': -0.411622521646965,
 'MATS2p': 0.6168780411148687,
 'MATS3p': -0.4672041011185823,
 'MATS4p': -0.030657975618465994,
 'MATS5p': -0.3349935925586184,
 'MATS6p': -0.2997746319541122,
 'MATS7p': 0.8651934195256029,
 'MATS8p': <mordred.error.Missing at 0x16829d0c0>,
 'MATS1i': -0.920250904205008,
 'MATS2i': 0.6226235636983254,
 'MATS3i': -0.421295243491775,
 'MATS4i': 0.0519882372144203,
 'MATS5i': 0.05945591512829716,
 'MATS6i': -0.19840062624609786,
 'MATS7i': 0.2454244597377601,
 'MATS8i': <mordred.error.Missing at 0x16829d120>,
 'GATS1c': 1.8170617371551947,
 'GATS2c': 1.114642951731469,
 'GATS3c': 1.278260063585561,
 'GATS4c': 1.070652466366404,
 'GATS5c': 1.018518433544571,
 'GATS6c': 0.40296698268121167,
 'GATS7c': 0.1801320668919547,
 'GATS8c': <mordred.error.Missing at 0x16829c880>,
 'GATS1dv': 0.32,
 'GATS2dv': 0.7145877378435518,
 'GATS3dv': 0.9901185770750989,
 'GATS4dv': 1.5789473684210527,
 'GATS5dv': 1.4696969696969697,
 'GATS6dv': 0.7738927738927739,
 'GATS7dv': 0.4090909090909091,
 'GATS8dv': <mordred.error.Missing at 0x16829d180>,
 'GATS1d': 0.5472413793103448,
 'GATS2d': 1.1481555733761026,
 'GATS3d': 1.5646551724137931,
 'GATS4d': 1.3044464609800364,
 'GATS5d': 1.3312807881773399,
 'GATS6d': 0.2745358090185676,
 'GATS7d': 0.0,
 'GATS8d': <mordred.error.Missing at 0x16829d1e0>,
 'GATS1s': 0.5257538994800693,
 'GATS2s': 0.532989399862964,
 'GATS3s': 0.9426569211061713,
 'GATS4s': 1.6342242087019976,
 'GATS5s': 1.0973013122059916,
 'GATS6s': 0.9518730835888548,
 'GATS7s': 0.8422876949740035,
 'GATS8s': <mordred.error.Missing at 0x16829d240>,
 'GATS1Z': 0.656445623342175,
 'GATS2Z': 0.5788662019616311,
 'GATS3Z': 0.7466843501326261,
 'GATS4Z': 1.3432453813579042,
 'GATS5Z': 1.5963748894783378,
 'GATS6Z': 1.2248520710059172,
 'GATS7Z': 0.37367374005305043,
 'GATS8Z': <mordred.error.Missing at 0x16829d2a0>,
 'GATS1m': 0.6650575837929187,
 'GATS2m': 0.5730793268761836,
 'GATS3m': 0.7568764717103909,
 'GATS4m': 1.3326362849603726,
 'GATS5m': 1.5983335295294028,
 'GATS6m': 1.2335914195087874,
 'GATS7m': 0.36310374195851214,
 'GATS8m': <mordred.error.Missing at 0x16829d300>,
 'GATS1v': 1.142857959211769,
 'GATS2v': 0.3243970620195643,
 'GATS3v': 1.2438485710695468,
 'GATS4v': 1.0125857332151786,
 'GATS5v': 1.4590107933198735,
 'GATS6v': 1.397647595047046,
 'GATS7v': 0.11493111517211142,
 'GATS8v': <mordred.error.Missing at 0x16829d360>,
 'GATS1se': 0.7500514674858414,
 'GATS2se': 0.6869740507339835,
 'GATS3se': 0.8251864611011965,
 'GATS4se': 1.5655700034852778,
 'GATS5se': 1.2745474257361855,
 'GATS6se': 0.8072800943469469,
 'GATS7se': 0.6457435900635862,
 'GATS8se': <mordred.error.Missing at 0x16829d3c0>,
 'GATS1pe': 0.6655176258228925,
 'GATS2pe': 0.72654849447125,
 'GATS3pe': 0.6926961669144192,
 'GATS4pe': 1.5477868992932533,
 'GATS5pe': 1.409313725490196,
 'GATS6pe': 0.8912842837773818,
 'GATS7pe': 0.5867222340199617,
 'GATS8pe': <mordred.error.Missing at 0x16829d420>,
 'GATS1are': 0.7208312086493462,
 'GATS2are': 0.7447826405124758,
 'GATS3are': 0.7260973051476519,
 'GATS4are': 1.549237321963938,
 'GATS5are': 1.3679098757463284,
 'GATS6are': 0.8379864326411041,
 'GATS7are': 0.5880365499435211,
 'GATS8are': <mordred.error.Missing at 0x16829d480>,
 'GATS1p': 1.4989084057718611,
 'GATS2p': 0.270942721094218,
 'GATS3p': 1.5825492332649038,
 'GATS4p': 0.875273862901861,
 'GATS5p': 1.2690959048583463,
 'GATS6p': 1.3013116500149522,
 'GATS7p': 0.005653982434448177,
 'GATS8p': <mordred.error.Missing at 0x16829d4e0>,
 'GATS1i': 2.2259555032244336,
 'GATS2i': 0.5023203892310287,
 'GATS3i': 1.6532332404616255,
 'GATS4i': 0.8820733708954345,
 'GATS5i': 0.916063172785491,
 'GATS6i': 0.870497995274731,
 'GATS7i': 1.455864480211079e-05,
 'GATS8i': <mordred.error.Missing at 0x16829d540>,
 'BCUTc-1h': 0.508801028593496,
 'BCUTc-1l': -0.441541559363848,
 'BCUTdv-1h': 6.023837127408669,
 'BCUTdv-1l': 0.996016858317193,
 'BCUTd-1h': 3.330902038701082,
 'BCUTd-1l': 0.9772509300420725,
 'BCUTs-1h': 7.009369872445504,
 'BCUTs-1l': 1.4017692035903715,
 'BCUTZ-1h': 8.023847065898149,
 'BCUTZ-1l': 5.758121866125204,
 'BCUTm-1h': 16.01125751971541,
 'BCUTm-1l': 11.783410490104144,
 'BCUTv-1h': 20.80022836876684,
 'BCUTv-1l': 14.701775845996998,
 'BCUTse-1h': 3.709254934413759,
 'BCUTse-1l': 2.4762050864813285,
 'BCUTpe-1h': 3.4975333255962413,
 'BCUTpe-1l': 2.2830274435141105,
 'BCUTare-1h': 3.5505178176331214,
 'BCUTare-1l': 2.238808132023029,
 'BCUTp-1h': 1.942217835359535,
 'BCUTp-1l': 0.7436548856994604,
 'BCUTi-1h': 14.565371975573356,
 'BCUTi-1l': 11.036008848605398,
 'BalabanJ': 2.226351040051458,
 'SpAbs_DzZ': 45.61729150216757,
 'SpMax_DzZ': 23.33924607289872,
 'SpDiam_DzZ': 31.55340874121671,
 'SpAD_DzZ': 46.52543092130765,
 'SpMAD_DzZ': 3.3232450658076895,
 'LogEE_DzZ': 23.339246073448013,
 'SM1_DzZ': 1.0714285714285716,
 'VE1_DzZ': 3.6830273368034154,
 'VE2_DzZ': 0.263073381200244,
 'VE3_DzZ': 1.6402072964848915,
 'VR1_DzZ': 62.207769114045036,
 'VR2_DzZ': 4.443412079574645,
 'VR3_DzZ': 4.46695213393682,
 'SpAbs_Dzm': 45.63760499172331,
 'SpMax_Dzm': 23.34803746407596,
 'SpDiam_Dzm': 31.56485028241015,
 'SpAD_Dzm': 46.543427517848194,
 'SpMAD_Dzm': 3.324530536989157,
 'LogEE_Dzm': 23.348037464620237,
 'SM1_Dzm': 1.0685318721261376,
 'VE1_Dzm': 3.683016751594227,
 'VE2_Dzm': 0.26307262511387336,
 'VE3_Dzm': 1.6402044224295476,
 'VR1_Dzm': 62.208938413708175,
 'VR2_Dzm': 4.443495600979156,
 'VR3_Dzm': 4.4669709304423115,
 'SpAbs_Dzv': 69.61925384788265,
 'SpMax_Dzv': 33.77198318939643,
 'SpDiam_Dzv': 45.32511712379403,
 'SpAD_Dzv': 67.93974313694727,
 'SpMAD_Dzv': 4.8528387954962335,
 'LogEE_Dzv': 33.771983189396444,
 'SM1_Dzv': -2.0752874690897665,
 'VE1_Dzv': 3.6698099995037214,
 'VE2_Dzv': 0.26212928567883725,
 'VE3_Dzv': 1.6366121260951225,
 'VR1_Dzv': 63.31367307785813,
 'VR2_Dzv': 4.522405219847009,
 'VR3_Dzv': 4.484573546835298,
 'SpAbs_Dzse': 45.74392563259963,
 'SpMax_Dzse': 23.39646058847029,
 'SpDiam_Dzse': 31.62901749915784,
 'SpAD_Dzse': 46.641772380813975,
 'SpMAD_Dzse': 3.331555170058141,
 'LogEE_Dzse': 23.39646058898808,
 'SM1_Dzse': 1.0580415728862167,
 'VE1_Dzse': 3.6829466593206965,
 'VE2_Dzse': 0.2630676185229069,
 'VE3_Dzse': 1.6401853910361988,
 'VR1_Dzse': 62.213289749927085,
 'VR2_Dzse': 4.443806410709078,
 'VR3_Dzse': 4.467040875118354,
 'SpAbs_Dzpe': 44.73491903952384,
 'SpMax_Dzpe': 22.938454533190782,
 'SpDiam_Dzpe': 31.023352783437208,
 'SpAD_Dzpe': 45.71088353744294,
 'SpMAD_Dzpe': 3.2650631098173526,
 'LogEE_Dzpe': 22.938454534021453,
 'SM1_Dzpe': 1.1621787025703796,
 'VE1_Dzpe': 3.6836057662372474,
 'VE2_Dzpe': 0.2631146975883748,
 'VE3_Dzpe': 1.6403643368660072,
 'VR1_Dzpe': 62.169725779431666,
 'VR2_Dzpe': 4.440694698530833,
 'VR3_Dzpe': 4.466340394074518,
 'SpAbs_Dzare': 43.479156264856684,
 'SpMax_Dzare': 22.37647088450874,
 'SpDiam_Dzare': 30.28601000420825,
 'SpAD_Dzare': 44.5652132574174,
 'SpMAD_Dzare': 3.183229518386957,
 'LogEE_Dzare': 22.376470885997485,
 'SM1_Dzare': 1.3140995812005585,
 'VE1_Dzare': 3.6843866844228965,
 'VE2_Dzare': 0.2631704774587783,
 'VE3_Dzare': 1.6405763127044197,
 'VR1_Dzare': 62.104883020946765,
 'VR2_Dzare': 4.436063072924769,
 'VR3_Dzare': 4.4652968540465885,
 'SpAbs_Dzp': 82.06014752384527,
 'SpMax_Dzp': 38.91141586121984,
 'SpDiam_Dzp': 52.07065771310336,
 'SpAD_Dzp': 78.74617907821332,
 'SpMAD_Dzp': 5.624727077015237,
 'LogEE_Dzp': 38.91141586121984,
 'SM1_Dzp': -4.237315801405576,
 'VE1_Dzp': 3.665309952133242,
 'VE2_Dzp': 0.261807853723803,
 'VE3_Dzp': 1.6353851392251826,
 'VR1_Dzp': 63.83261841594284,
 'VR2_Dzp': 4.559472743995917,
 'VR3_Dzp': 4.4927365567608435,
 'SpAbs_Dzi': 42.33224539509504,
 'SpMax_Dzi': 21.743897964290348,
 'SpDiam_Dzi': 29.406607547891483,
 'SpAD_Dzi': 43.309614969496806,
 'SpMAD_Dzi': 3.093543926392629,
 'LogEE_Dzi': 21.743897967094043,
 'SM1_Dzi': 1.247266713587194,
 'VE1_Dzi': 3.685606775628119,
 'VE2_Dzi': 0.2632576268305799,
 'VE3_Dzi': 1.6409074096648126,
 'VR1_Dzi': 62.130269168024924,
 'VR2_Dzi': 4.437876369144638,
 'VR3_Dzi': 4.465705533023258,
 'BertzCT': 616.5285919942219,
 'nBonds': 25,
 'nBondsO': 15,
 'nBondsS': 13,
 'nBondsD': 2,
 'nBondsT': 0,
 'nBondsA': 10,
 'nBondsM': 12,
 'nBondsKS': 21,
 'nBondsKD': 4,
 'RNCG': 0.20477820150858778,
 'RPCG': 0.20717658230579564,
 'C1SP1': 0,
 'C2SP1': 0,
 'C1SP2': 2,
 'C2SP2': 1,
 'C3SP2': 0,
 'C1SP3': 0,
 'C2SP3': 0,
 'C3SP3': 0,
 'C4SP3': 0,
 'HybRatio': 0.375,
 'FCSP3': 0.375,
 'Xch-3d': 0.0,
 'Xch-4d': 0.0,
 'Xch-5d': 0.09622504486493763,
 'Xch-6d': 0.24437319301308577,
 'Xch-7d': 0.5141678985825737,
 'Xch-3dv': 0.0,
 'Xch-4dv': 0.0,
 'Xch-5dv': 0.028867513459481287,
 'Xch-6dv': 0.06871121467657999,
 'Xch-7dv': 0.11189766609447724,
 'Xc-3d': 1.2526964939140826,
 'Xc-4d': 0.0,
 'Xc-5d': 0.5999791246696204,
 'Xc-6d': 0.0,
 'Xc-3dv': 0.5450763175662043,
 'Xc-4dv': 0.0,
 'Xc-5dv': 0.14230801064325888,
 'Xc-6dv': 0.0,
 'Xpc-4d': 3.705282686564005,
 'Xpc-5d': 5.934886903808752,
 'Xpc-6d': 9.180826914822779,
 'Xpc-4dv': 1.1569690317434556,
 'Xpc-5dv': 1.4620837281571322,
 'Xpc-6dv': 1.8377934548131751,
 'Xp-0d': 10.455665446700477,
 'Xp-1d': 6.5365812602091875,
 'Xp-2d': 6.232306058679036,
 'Xp-3d': 5.877297755014281,
 'Xp-4d': 4.481843313399569,
 'Xp-5d': 3.12427422333721,
 'Xp-6d': 1.9704672305326136,
 'Xp-7d': 1.0544600321456803,
 'AXp-0d': 0.7468332461928913,
 'AXp-1d': 0.43577208401394585,
 'AXp-2d': 0.27096982863821895,
 'AXp-3d': 0.17809993197012972,
 'AXp-4d': 0.10671055508094211,
 'AXp-5d': 0.06647391964547254,
 'AXp-6d': 0.04283624414201334,
 'AXp-7d': 0.027748948214360008,
 'Xp-0dv': 8.182701232117184,
 'Xp-1dv': 4.107927642957933,
 'Xp-2dv': 3.233448965575619,
 'Xp-3dv': 2.3165128954882377,
 'Xp-4dv': 1.4711798853237625,
 'Xp-5dv': 0.867061889648703,
 'Xp-6dv': 0.41639574652854383,
 'Xp-7dv': 0.1738111306992107,
 'AXp-0dv': 0.5844786594369417,
 'AXp-1dv': 0.2738618428638622,
 'AXp-2dv': 0.14058473763372256,
 'AXp-3dv': 0.07019736046934054,
 'AXp-4dv': 0.03502809250770863,
 'AXp-5dv': 0.018448125311674533,
 'AXp-6dv': 0.009052081446272692,
 'AXp-7dv': 0.00457397712366344,
 'SZ': 17.0,
 'Sm': 16.16801265506619,
 'Sv': 15.17059149196011,
 'Sse': 24.75309541150765,
 'Spe': 24.094117647058827,
 'Sare': 24.512,
 'Sp': 15.587982035928146,
 'Si': 27.658173405681907,
 'MZ': 0.7083333333333334,
 'Mm': 0.6736671939610912,
 'Mv': 0.6321079788316712,
 'Mse': 1.0313789754794855,
 'Mpe': 1.0039215686274512,
 'Mare': 1.0213333333333334,
 'Mp': 0.649499251497006,
 'Mi': 1.1524238919034129,
 'SpAbs_Dt': <mordred.error.Error at 0x1682ed840>,
 'SpMax_Dt': <mordred.error.Error at 0x1682ed840>,
 'SpDiam_Dt': <mordred.error.Error at 0x1682ed840>,
 'SpAD_Dt': <mordred.error.Error at 0x1682ed840>,
 'SpMAD_Dt': <mordred.error.Error at 0x1682ed840>,
 'LogEE_Dt': <mordred.error.Error at 0x1682ed840>,
 'SM1_Dt': <mordred.error.Error at 0x1682ed840>,
 'VE1_Dt': <mordred.error.Error at 0x1682ed840>,
 'VE2_Dt': <mordred.error.Error at 0x1682ed840>,
 'VE3_Dt': <mordred.error.Error at 0x1682ed840>,
 'VR1_Dt': <mordred.error.Error at 0x1682ed840>,
 'VR2_Dt': <mordred.error.Error at 0x1682ed840>,
 'VR3_Dt': <mordred.error.Error at 0x1682ed840>,
 'DetourIndex': <mordred.error.Error at 0x1682ed840>,
 'SpAbs_D': 75.7252150767091,
 'SpMax_D': 37.862607538354546,
 'SpDiam_D': 51.548373758998906,
 'SpAD_D': 75.7252150767091,
 'SpMAD_D': 5.40894393405065,
 'LogEE_D': 37.862607538354546,
 'VE1_D': 3.695035722110452,
 'VE2_D': 0.26393112300788946,
 'VE3_D': 1.6434624586635374,
 'VR1_D': 61.71972944897972,
 'VR2_D': 4.408552103498551,
 'VR3_D': 4.459075880583878,
 'NsLi': 0,
 'NssBe': 0,
 'NssssBe': 0,
 'NssBH': 0,
 'NsssB': 0,
 'NssssB': 0,
 'NsCH3': 3,
 'NdCH2': 0,
 'NssCH2': 0,
 'NtCH': 0,
 'NdsCH': 0,
 'NaaCH': 1,
 'NsssCH': 0,
 'NddC': 0,
 'NtsC': 0,
 'NdssC': 0,
 'NaasC': 0,
 'NaaaC': 2,
 'NssssC': 0,
 'NsNH3': 0,
 'NsNH2': 0,
 'NssNH2': 0,
 'NdNH': 0,
 'NssNH': 0,
 'NaaNH': 0,
 'NtN': 0,
 'NsssNH': 0,
 'NdsN': 0,
 'NaaN': 1,
 'NsssN': 0,
 'NddsN': 0,
 'NaasN': 3,
 'NssssN': 0,
 'NsOH': 0,
 'NdO': 2,
 'NssO': 0,
 'NaaO': 0,
 'NsF': 0,
 'NsSiH3': 0,
 'NssSiH2': 0,
 'NsssSiH': 0,
 'NssssSi': 0,
 'NsPH2': 0,
 'NssPH': 0,
 'NsssP': 0,
 'NdsssP': 0,
 'NsssssP': 0,
 'NsSH': 0,
 'NdS': 0,
 'NssS': 0,
 'NaaS': 0,
 'NdssS': 0,
 'NddssS': 0,
 'NsCl': 0,
 'NsGeH3': 0,
 'NssGeH2': 0,
 'NsssGeH': 0,
 'NssssGe': 0,
 'NsAsH2': 0,
 'NssAsH': 0,
 'NsssAs': 0,
 'NsssdAs': 0,
 'NsssssAs': 0,
 'NsSeH': 0,
 'NdSe': 0,
 'NssSe': 0,
 'NaaSe': 0,
 'NdssSe': 0,
 'NddssSe': 0,
 'NsBr': 0,
 'NsSnH3': 0,
 'NssSnH2': 0,
 'NsssSnH': 0,
 'NssssSn': 0,
 'NsI': 0,
 'NsPbH3': 0,
 'NssPbH2': 0,
 'NsssPbH': 0,
 'NssssPb': 0,
 'SsLi': 0,
 'SssBe': 0,
 'SssssBe': 0,
 'SssBH': 0,
 'SsssB': 0,
 'SssssB': 0,
 'SsCH3': 4.773236961451246,
 'SdCH2': 0,
 'SssCH2': 0,
 'StCH': 0,
 'SdsCH': 0,
 'SaaCH': 1.5193518518518518,
 'SsssCH': 0,
 'SddC': 0,
 'StsC': 0,
 'SdssC': 0,
 'SaasC': 0,
 'SaaaC': 0.8566666666666671,
 'SssssC': 0,
 'SsNH3': 0,
 'SsNH2': 0,
 'SssNH2': 0,
 'SdNH': 0,
 'SssNH': 0,
 'SaaNH': 0,
 'StN': 0,
 'SsssNH': 0,
 'SdsN': 0,
 'SaaN': 3.993148148148148,
 'SsssN': 0,
 ...}

RDKit and Mordred offers a comprehensive toolkit for the calculation of chemical descriptors, making it an invaluable resource for researchers and professionals in the field of cheminformatics and beyond. Mordred’s wide range of descriptors, ease of use, and integration with RDKit facilitates the exploration and prediction of chemical properties, aiding in the discovery and development of new compounds and materials.