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README.md

@@ -2,10 +2,466 @@
 license: mit
 pretty_name: Drug-Likeness RDKit Dataset
 tags:
-  - cheminformatics
-  - rdkit
-  - drug-likeness
-  - AutoML
+- cheminformatics
+- rdkit
+- drug-likeness
+- AutoML
+configs:
+- config_name: default
+  data_files:
+  - split: train_rdkit
+    path: data/train_rdkit-*
+  - split: test_rdkit
+    path: data/test_rdkit-*
+dataset_info:
+  features:
+  - name: label
+    dtype: int64
+  - name: Standardized_SMILES
+    dtype: string
+  - name: MaxAbsEStateIndex
+    dtype: float64
+  - name: MaxEStateIndex
+    dtype: float64
+  - name: MinAbsEStateIndex
+    dtype: float64
+  - name: MinEStateIndex
+    dtype: float64
+  - name: qed
+    dtype: float64
+  - name: SPS
+    dtype: float64
+  - name: MolWt
+    dtype: float64
+  - name: HeavyAtomMolWt
+    dtype: float64
+  - name: ExactMolWt
+    dtype: float64
+  - name: NumValenceElectrons
+    dtype: int64
+  - name: NumRadicalElectrons
+    dtype: int64
+  - name: MaxPartialCharge
+    dtype: float64
+  - name: MinPartialCharge
+    dtype: float64
+  - name: MaxAbsPartialCharge
+    dtype: float64
+  - name: MinAbsPartialCharge
+    dtype: float64
+  - name: FpDensityMorgan1
+    dtype: float64
+  - name: FpDensityMorgan2
+    dtype: float64
+  - name: FpDensityMorgan3
+    dtype: float64
+  - name: BCUT2D_MWHI
+    dtype: float64
+  - name: BCUT2D_MWLOW
+    dtype: float64
+  - name: BCUT2D_CHGHI
+    dtype: float64
+  - name: BCUT2D_CHGLO
+    dtype: float64
+  - name: BCUT2D_LOGPHI
+    dtype: float64
+  - name: BCUT2D_LOGPLOW
+    dtype: float64
+  - name: BCUT2D_MRHI
+    dtype: float64
+  - name: BCUT2D_MRLOW
+    dtype: float64
+  - name: AvgIpc
+    dtype: float64
+  - name: BalabanJ
+    dtype: float64
+  - name: BertzCT
+    dtype: float64
+  - name: Chi0
+    dtype: float64
+  - name: Chi0n
+    dtype: float64
+  - name: Chi0v
+    dtype: float64
+  - name: Chi1
+    dtype: float64
+  - name: Chi1n
+    dtype: float64
+  - name: Chi1v
+    dtype: float64
+  - name: Chi2n
+    dtype: float64
+  - name: Chi2v
+    dtype: float64
+  - name: Chi3n
+    dtype: float64
+  - name: Chi3v
+    dtype: float64
+  - name: Chi4n
+    dtype: float64
+  - name: Chi4v
+    dtype: float64
+  - name: HallKierAlpha
+    dtype: float64
+  - name: Ipc
+    dtype: float64
+  - name: Kappa1
+    dtype: float64
+  - name: Kappa2
+    dtype: float64
+  - name: Kappa3
+    dtype: float64
+  - name: LabuteASA
+    dtype: float64
+  - name: PEOE_VSA1
+    dtype: float64
+  - name: PEOE_VSA10
+    dtype: float64
+  - name: PEOE_VSA11
+    dtype: float64
+  - name: PEOE_VSA12
+    dtype: float64
+  - name: PEOE_VSA13
+    dtype: float64
+  - name: PEOE_VSA14
+    dtype: float64
+  - name: PEOE_VSA2
+    dtype: float64
+  - name: PEOE_VSA3
+    dtype: float64
+  - name: PEOE_VSA4
+    dtype: float64
+  - name: PEOE_VSA5
+    dtype: float64
+  - name: PEOE_VSA6
+    dtype: float64
+  - name: PEOE_VSA7
+    dtype: float64
+  - name: PEOE_VSA8
+    dtype: float64
+  - name: PEOE_VSA9
+    dtype: float64
+  - name: SMR_VSA1
+    dtype: float64
+  - name: SMR_VSA10
+    dtype: float64
+  - name: SMR_VSA2
+    dtype: float64
+  - name: SMR_VSA3
+    dtype: float64
+  - name: SMR_VSA4
+    dtype: float64
+  - name: SMR_VSA5
+    dtype: float64
+  - name: SMR_VSA6
+    dtype: float64
+  - name: SMR_VSA7
+    dtype: float64
+  - name: SMR_VSA8
+    dtype: float64
+  - name: SMR_VSA9
+    dtype: float64
+  - name: SlogP_VSA1
+    dtype: float64
+  - name: SlogP_VSA10
+    dtype: float64
+  - name: SlogP_VSA11
+    dtype: float64
+  - name: SlogP_VSA12
+    dtype: float64
+  - name: SlogP_VSA2
+    dtype: float64
+  - name: SlogP_VSA3
+    dtype: float64
+  - name: SlogP_VSA4
+    dtype: float64
+  - name: SlogP_VSA5
+    dtype: float64
+  - name: SlogP_VSA6
+    dtype: float64
+  - name: SlogP_VSA7
+    dtype: float64
+  - name: SlogP_VSA8
+    dtype: float64
+  - name: SlogP_VSA9
+    dtype: float64
+  - name: TPSA
+    dtype: float64
+  - name: EState_VSA1
+    dtype: float64
+  - name: EState_VSA10
+    dtype: float64
+  - name: EState_VSA11
+    dtype: float64
+  - name: EState_VSA2
+    dtype: float64
+  - name: EState_VSA3
+    dtype: float64
+  - name: EState_VSA4
+    dtype: float64
+  - name: EState_VSA5
+    dtype: float64
+  - name: EState_VSA6
+    dtype: float64
+  - name: EState_VSA7
+    dtype: float64
+  - name: EState_VSA8
+    dtype: float64
+  - name: EState_VSA9
+    dtype: float64
+  - name: VSA_EState1
+    dtype: float64
+  - name: VSA_EState10
+    dtype: float64
+  - name: VSA_EState2
+    dtype: float64
+  - name: VSA_EState3
+    dtype: float64
+  - name: VSA_EState4
+    dtype: float64
+  - name: VSA_EState5
+    dtype: float64
+  - name: VSA_EState6
+    dtype: float64
+  - name: VSA_EState7
+    dtype: float64
+  - name: VSA_EState8
+    dtype: float64
+  - name: VSA_EState9
+    dtype: float64
+  - name: FractionCSP3
+    dtype: float64
+  - name: HeavyAtomCount
+    dtype: int64
+  - name: NHOHCount
+    dtype: int64
+  - name: NOCount
+    dtype: int64
+  - name: NumAliphaticCarbocycles
+    dtype: int64
+  - name: NumAliphaticHeterocycles
+    dtype: int64
+  - name: NumAliphaticRings
+    dtype: int64
+  - name: NumAmideBonds
+    dtype: int64
+  - name: NumAromaticCarbocycles
+    dtype: int64
+  - name: NumAromaticHeterocycles
+    dtype: int64
+  - name: NumAromaticRings
+    dtype: int64
+  - name: NumAtomStereoCenters
+    dtype: int64
+  - name: NumBridgeheadAtoms
+    dtype: int64
+  - name: NumHAcceptors
+    dtype: int64
+  - name: NumHDonors
+    dtype: int64
+  - name: NumHeteroatoms
+    dtype: int64
+  - name: NumHeterocycles
+    dtype: int64
+  - name: NumRotatableBonds
+    dtype: int64
+  - name: NumSaturatedCarbocycles
+    dtype: int64
+  - name: NumSaturatedHeterocycles
+    dtype: int64
+  - name: NumSaturatedRings
+    dtype: int64
+  - name: NumSpiroAtoms
+    dtype: int64
+  - name: NumUnspecifiedAtomStereoCenters
+    dtype: int64
+  - name: Phi
+    dtype: float64
+  - name: RingCount
+    dtype: int64
+  - name: MolLogP
+    dtype: float64
+  - name: MolMR
+    dtype: float64
+  - name: fr_Al_COO
+    dtype: int64
+  - name: fr_Al_OH
+    dtype: int64
+  - name: fr_Al_OH_noTert
+    dtype: int64
+  - name: fr_ArN
+    dtype: int64
+  - name: fr_Ar_COO
+    dtype: int64
+  - name: fr_Ar_N
+    dtype: int64
+  - name: fr_Ar_NH
+    dtype: int64
+  - name: fr_Ar_OH
+    dtype: int64
+  - name: fr_COO
+    dtype: int64
+  - name: fr_COO2
+    dtype: int64
+  - name: fr_C_O
+    dtype: int64
+  - name: fr_C_O_noCOO
+    dtype: int64
+  - name: fr_C_S
+    dtype: int64
+  - name: fr_HOCCN
+    dtype: int64
+  - name: fr_Imine
+    dtype: int64
+  - name: fr_NH0
+    dtype: int64
+  - name: fr_NH1
+    dtype: int64
+  - name: fr_NH2
+    dtype: int64
+  - name: fr_N_O
+    dtype: int64
+  - name: fr_Ndealkylation1
+    dtype: int64
+  - name: fr_Ndealkylation2
+    dtype: int64
+  - name: fr_Nhpyrrole
+    dtype: int64
+  - name: fr_SH
+    dtype: int64
+  - name: fr_aldehyde
+    dtype: int64
+  - name: fr_alkyl_carbamate
+    dtype: int64
+  - name: fr_alkyl_halide
+    dtype: int64
+  - name: fr_allylic_oxid
+    dtype: int64
+  - name: fr_amide
+    dtype: int64
+  - name: fr_amidine
+    dtype: int64
+  - name: fr_aniline
+    dtype: int64
+  - name: fr_aryl_methyl
+    dtype: int64
+  - name: fr_azide
+    dtype: int64
+  - name: fr_azo
+    dtype: int64
+  - name: fr_barbitur
+    dtype: int64
+  - name: fr_benzene
+    dtype: int64
+  - name: fr_benzodiazepine
+    dtype: int64
+  - name: fr_bicyclic
+    dtype: int64
+  - name: fr_diazo
+    dtype: int64
+  - name: fr_dihydropyridine
+    dtype: int64
+  - name: fr_epoxide
+    dtype: int64
+  - name: fr_ester
+    dtype: int64
+  - name: fr_ether
+    dtype: int64
+  - name: fr_furan
+    dtype: int64
+  - name: fr_guanido
+    dtype: int64
+  - name: fr_halogen
+    dtype: int64
+  - name: fr_hdrzine
+    dtype: int64
+  - name: fr_hdrzone
+    dtype: int64
+  - name: fr_imidazole
+    dtype: int64
+  - name: fr_imide
+    dtype: int64
+  - name: fr_isocyan
+    dtype: int64
+  - name: fr_isothiocyan
+    dtype: int64
+  - name: fr_ketone
+    dtype: int64
+  - name: fr_ketone_Topliss
+    dtype: int64
+  - name: fr_lactam
+    dtype: int64
+  - name: fr_lactone
+    dtype: int64
+  - name: fr_methoxy
+    dtype: int64
+  - name: fr_morpholine
+    dtype: int64
+  - name: fr_nitrile
+    dtype: int64
+  - name: fr_nitro
+    dtype: int64
+  - name: fr_nitro_arom
+    dtype: int64
+  - name: fr_nitro_arom_nonortho
+    dtype: int64
+  - name: fr_nitroso
+    dtype: int64
+  - name: fr_oxazole
+    dtype: int64
+  - name: fr_oxime
+    dtype: int64
+  - name: fr_para_hydroxylation
+    dtype: int64
+  - name: fr_phenol
+    dtype: int64
+  - name: fr_phenol_noOrthoHbond
+    dtype: int64
+  - name: fr_phos_acid
+    dtype: int64
+  - name: fr_phos_ester
+    dtype: int64
+  - name: fr_piperdine
+    dtype: int64
+  - name: fr_piperzine
+    dtype: int64
+  - name: fr_priamide
+    dtype: int64
+  - name: fr_prisulfonamd
+    dtype: int64
+  - name: fr_pyridine
+    dtype: int64
+  - name: fr_quatN
+    dtype: int64
+  - name: fr_sulfide
+    dtype: int64
+  - name: fr_sulfonamd
+    dtype: int64
+  - name: fr_sulfone
+    dtype: int64
+  - name: fr_term_acetylene
+    dtype: int64
+  - name: fr_tetrazole
+    dtype: int64
+  - name: fr_thiazole
+    dtype: int64
+  - name: fr_thiocyan
+    dtype: int64
+  - name: fr_thiophene
+    dtype: int64
+  - name: fr_unbrch_alkane
+    dtype: int64
+  - name: fr_urea
+    dtype: int64
+  splits:
+  - name: train_rdkit
+    num_bytes: 14788191
+    num_examples: 8234
+  - name: test_rdkit
+    num_bytes: 12413665
+    num_examples: 6913
+  download_size: 10842785
+  dataset_size: 27201856
 ---
 
 # Drug-Likeness Prediction Dataset (Based on DBPP-Predictor Data)

data/test_rdkit-00000-of-00001.parquet

@@ -0,0 +1,3 @@
+version https://git-lfs.github.com/spec/v1
+oid sha256:e6cd3ca61accd2aba4649a5e69348fd4021348d9ffc2a73265621786dc057edc
+size 4971472

data/train_rdkit-00000-of-00001.parquet

@@ -0,0 +1,3 @@
+version https://git-lfs.github.com/spec/v1
+oid sha256:0297df219a1c33c8917dc9865422768683ef20cfbff2256bacd924e76709e0ea
+size 5871313