Upload Bioactivity Report QM9 dataset

Bioactivity_report_QM9/data/test-00000-of-00001.parquet

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Bioactivity_report_QM9/data/train-00000-of-00004.parquet

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Bioactivity_report_QM9/data/train-00001-of-00004.parquet

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Bioactivity_report_QM9/data/train-00002-of-00004.parquet

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Bioactivity_report_QM9/data/train-00003-of-00004.parquet

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Bioactivity_report_QM9/data/validation-00000-of-00001.parquet

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README.md

@@ -1,3 +1,4173 @@
 ---
 license: cc0-1.0
+configs:
+- config_name: Bioactivity_report_QM9
+  data_files:
+  - split: train
+    path: Bioactivity_report_QM9/data/train-*
+  - split: validation
+    path: Bioactivity_report_QM9/data/validation-*
+  - split: test
+    path: Bioactivity_report_QM9/data/test-*
+dataset_info:
+  config_name: Bioactivity_report_QM9
+  features:
+  - name: ID
+    dtype: string
+  - name: MolWt
+    dtype: float64
+  - name: ClogP
+    dtype: float64
+  - name: TPSA
+    dtype: float64
+  - name: HBD
+    dtype: int64
+  - name: HBA
+    dtype: int64
+  - name: NumRotatableBonds
+    dtype: int64
+  - name: RingCount
+    dtype: int64
+  - name: FractionCSP3
+    dtype: float64
+  - name: Rotational_Constant_A
+    dtype: float64
+  - name: Rotational_Constant_B
+    dtype: float64
+  - name: Rotational_Constant_C
+    dtype: float64
+  - name: Dipole_Moment
+    dtype: float64
+  - name: Isotropic_polarizability
+    dtype: float64
+  - name: Energy_of_HOMO
+    dtype: float64
+  - name: Energy_of_LUMO
+    dtype: float64
+  - name: LUMO_HOMO_GAP
+    dtype: float64
+  - name: Electronic_spatial_extent
+    dtype: float64
+  - name: Zero_point_vibrational_energy
+    dtype: float64
+  - name: Internal_energy_at_0_K
+    dtype: float64
+  - name: Internal_energy_at_298.15_K
+    dtype: float64
+  - name: Enthalpy_at_298.15_K
+    dtype: float64
+  - name: Free_energy_at_298.15_K
+    dtype: float64
+  - name: Heat_capacity_at_298.15_K
+    dtype: float64
+  - name: ECFP_0
+    dtype: int64
+  - name: ECFP_1
+    dtype: int64
+  - name: ECFP_2
+    dtype: int64
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+    dtype: int64
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+  - name: ECFP_501
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+  - name: ECFP_510
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+  - name: ECFP_530
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+  - name: ECFP_531
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+  - name: ECFP_532
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+  - name: ECFP_533
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+  - name: ECFP_536
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+  - name: ECFP_539
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+  - name: ECFP_540
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+  - name: ECFP_541
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+  - name: ECFP_542
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+  - name: ECFP_543
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+  - name: ECFP_550
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+  - name: ECFP_560
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+  - name: ECFP_566
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+  - name: ECFP_567
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+  - name: ECFP_568
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+  - name: ECFP_569
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+  - name: ECFP_570
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+  - name: ECFP_571
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+  - name: ECFP_572
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+  - name: ECFP_574
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+  - name: ECFP_575
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+  - name: ECFP_578
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+  - name: ECFP_579
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+  - name: ECFP_580
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+  - name: ECFP_581
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+  - name: ECFP_582
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+  - name: ECFP_583
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+  - name: ECFP_584
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+  - name: ECFP_586
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+  - name: ECFP_590
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+  - name: ECFP_592
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+  - name: ECFP_593
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+  - name: ECFP_594
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+  - name: ECFP_595
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+  - name: ECFP_598
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+  - name: ECFP_603
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+  - name: ECFP_605
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+  - name: ECFP_610
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+  - name: ECFP_611
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+  - name: ECFP_618
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+  - name: ECFP_619
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+  - name: ECFP_620
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+  - name: ECFP_621
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+  - name: ECFP_622
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+  - name: ECFP_623
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+  - name: ECFP_624
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+  - name: ECFP_625
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+  - name: ECFP_626
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+  - name: ECFP_627
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+  - name: ECFP_628
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+  - name: ECFP_629
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+  - name: ECFP_630
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+  - name: ECFP_631
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+  - name: ECFP_632
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+  - name: ECFP_633
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+  - name: ECFP_662
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+  - name: ECFP_663
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+  - name: ECFP_664
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+  - name: ECFP_665
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+  - name: ECFP_666
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+  - name: ECFP_668
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+  - name: ECFP_669
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+  - name: ECFP_670
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+  - name: ECFP_695
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+  - name: ECFP_699
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+  - name: ECFP_701
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+  - name: ECFP_702
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+  - name: ECFP_703
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+  - name: ECFP_704
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+  - name: ECFP_705
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+  - name: ECFP_706
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+  - name: ECFP_707
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+  - name: ECFP_708
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+  - name: ECFP_709
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+  - name: ECFP_710
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+  - name: ECFP_711
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+  - name: ECFP_712
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+  - name: ECFP_713
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+  - name: ECFP_714
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+  - name: ECFP_715
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+  - name: ECFP_716
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+  - name: ECFP_717
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+  - name: ECFP_718
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+  - name: ECFP_719
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+  - name: ECFP_720
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+  - name: ECFP_721
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+  - name: ECFP_722
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+  - name: ECFP_723
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+  - name: ECFP_724
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+  - name: ECFP_725
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+  - name: ECFP_726
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+  - name: ECFP_727
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+  - name: ECFP_728
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+  - name: ECFP_729
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+  - name: ECFP_730
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+  - name: ECFP_731
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+  - name: ECFP_732
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+  - name: ECFP_733
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+  - name: ECFP_734
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+  - name: ECFP_735
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+  - name: ECFP_736
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+  - name: ECFP_737
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+  - name: ECFP_738
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+  - name: ECFP_739
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+  - name: ECFP_740
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+  - name: ECFP_741
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+  - name: ECFP_742
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+  - name: ECFP_743
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+  - name: ECFP_744
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+  - name: ECFP_745
+    dtype: int64
+  - name: ECFP_746
+    dtype: int64
+  - name: ECFP_747
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+  - name: ECFP_1923
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+  - name: ECFP_1924
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+  - name: ECFP_1925
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+  - name: ECFP_1926
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+  - name: ECFP_1927
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+  - name: ECFP_1928
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+  - name: ECFP_1929
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+  - name: ECFP_1930
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+  - name: ECFP_1931
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+  - name: ECFP_1932
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+  - name: ECFP_1933
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+  - name: ECFP_1934
+    dtype: int64
+  - name: ECFP_1935
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+  - name: ECFP_1936
+    dtype: int64
+  - name: ECFP_1937
+    dtype: int64
+  - name: ECFP_1938
+    dtype: int64
+  - name: ECFP_1939
+    dtype: int64
+  - name: ECFP_1940
+    dtype: int64
+  - name: ECFP_1941
+    dtype: int64
+  - name: ECFP_1942
+    dtype: int64
+  - name: ECFP_1943
+    dtype: int64
+  - name: ECFP_1944
+    dtype: int64
+  - name: ECFP_1945
+    dtype: int64
+  - name: ECFP_1946
+    dtype: int64
+  - name: ECFP_1947
+    dtype: int64
+  - name: ECFP_1948
+    dtype: int64
+  - name: ECFP_1949
+    dtype: int64
+  - name: ECFP_1950
+    dtype: int64
+  - name: ECFP_1951
+    dtype: int64
+  - name: ECFP_1952
+    dtype: int64
+  - name: ECFP_1953
+    dtype: int64
+  - name: ECFP_1954
+    dtype: int64
+  - name: ECFP_1955
+    dtype: int64
+  - name: ECFP_1956
+    dtype: int64
+  - name: ECFP_1957
+    dtype: int64
+  - name: ECFP_1958
+    dtype: int64
+  - name: ECFP_1959
+    dtype: int64
+  - name: ECFP_1960
+    dtype: int64
+  - name: ECFP_1961
+    dtype: int64
+  - name: ECFP_1962
+    dtype: int64
+  - name: ECFP_1963
+    dtype: int64
+  - name: ECFP_1964
+    dtype: int64
+  - name: ECFP_1965
+    dtype: int64
+  - name: ECFP_1966
+    dtype: int64
+  - name: ECFP_1967
+    dtype: int64
+  - name: ECFP_1968
+    dtype: int64
+  - name: ECFP_1969
+    dtype: int64
+  - name: ECFP_1970
+    dtype: int64
+  - name: ECFP_1971
+    dtype: int64
+  - name: ECFP_1972
+    dtype: int64
+  - name: ECFP_1973
+    dtype: int64
+  - name: ECFP_1974
+    dtype: int64
+  - name: ECFP_1975
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+  - name: ECFP_1976
+    dtype: int64
+  - name: ECFP_1977
+    dtype: int64
+  - name: ECFP_1978
+    dtype: int64
+  - name: ECFP_1979
+    dtype: int64
+  - name: ECFP_1980
+    dtype: int64
+  - name: ECFP_1981
+    dtype: int64
+  - name: ECFP_1982
+    dtype: int64
+  - name: ECFP_1983
+    dtype: int64
+  - name: ECFP_1984
+    dtype: int64
+  - name: ECFP_1985
+    dtype: int64
+  - name: ECFP_1986
+    dtype: int64
+  - name: ECFP_1987
+    dtype: int64
+  - name: ECFP_1988
+    dtype: int64
+  - name: ECFP_1989
+    dtype: int64
+  - name: ECFP_1990
+    dtype: int64
+  - name: ECFP_1991
+    dtype: int64
+  - name: ECFP_1992
+    dtype: int64
+  - name: ECFP_1993
+    dtype: int64
+  - name: ECFP_1994
+    dtype: int64
+  - name: ECFP_1995
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+  - name: ECFP_1996
+    dtype: int64
+  - name: ECFP_1997
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+  - name: ECFP_1998
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+  - name: ECFP_1999
+    dtype: int64
+  - name: ECFP_2000
+    dtype: int64
+  - name: ECFP_2001
+    dtype: int64
+  - name: ECFP_2002
+    dtype: int64
+  - name: ECFP_2003
+    dtype: int64
+  - name: ECFP_2004
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+  - name: ECFP_2005
+    dtype: int64
+  - name: ECFP_2006
+    dtype: int64
+  - name: ECFP_2007
+    dtype: int64
+  - name: ECFP_2008
+    dtype: int64
+  - name: ECFP_2009
+    dtype: int64
+  - name: ECFP_2010
+    dtype: int64
+  - name: ECFP_2011
+    dtype: int64
+  - name: ECFP_2012
+    dtype: int64
+  - name: ECFP_2013
+    dtype: int64
+  - name: ECFP_2014
+    dtype: int64
+  - name: ECFP_2015
+    dtype: int64
+  - name: ECFP_2016
+    dtype: int64
+  - name: ECFP_2017
+    dtype: int64
+  - name: ECFP_2018
+    dtype: int64
+  - name: ECFP_2019
+    dtype: int64
+  - name: ECFP_2020
+    dtype: int64
+  - name: ECFP_2021
+    dtype: int64
+  - name: ECFP_2022
+    dtype: int64
+  - name: ECFP_2023
+    dtype: int64
+  - name: ECFP_2024
+    dtype: int64
+  - name: ECFP_2025
+    dtype: int64
+  - name: ECFP_2026
+    dtype: int64
+  - name: ECFP_2027
+    dtype: int64
+  - name: ECFP_2028
+    dtype: int64
+  - name: ECFP_2029
+    dtype: int64
+  - name: ECFP_2030
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+  - name: ECFP_2031
+    dtype: int64
+  - name: ECFP_2032
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+  - name: ECFP_2033
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+  - name: ECFP_2034
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+  - name: ECFP_2035
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+  - name: ECFP_2036
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+  - name: ECFP_2037
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+  - name: ECFP_2038
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+  - name: ECFP_2039
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+  - name: ECFP_2040
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+  - name: ECFP_2041
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+  - name: ECFP_2042
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+  - name: ECFP_2043
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+  - name: ECFP_2044
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+  - name: ECFP_2045
+    dtype: int64
+  - name: ECFP_2046
+    dtype: int64
+  - name: ECFP_2047
+    dtype: int64
+  - name: __index_level_0__
+    dtype: int64
+  splits:
+  - name: train
+    num_bytes: 1776404378
+    num_examples: 107108
+  - name: validation
+    num_bytes: 222042282
+    num_examples: 13388
+  - name: test
+    num_bytes: 222058845
+    num_examples: 13389
+  download_size: 88999823
+  dataset_size: 2220505505
 ---