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cmmauro
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ORD_Ahneman_2018

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  1. Prepared Dataset for ML/train-00000-of-00001.parquet +3 -0
  2. README.md +95 -67
Prepared Dataset for ML/train-00000-of-00001.parquet ADDED
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+ size 83432
README.md CHANGED
@@ -3,79 +3,107 @@ configs:
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  - config_name: default
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  data_files:
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  - split: train
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- path: Original Dataset/train-*
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  dataset_info:
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  features:
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- - name: inputs["catalyst"].components[0].identifiers[0].value
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- dtype: string
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- - name: inputs["catalyst"].components[0].identifiers[1].value
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- dtype: string
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- - name: inputs["aryl halide"].components[0].identifiers[0].value
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- dtype: string
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- - name: inputs["base"].components[0].identifiers[0].value
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- dtype: string
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- - name: inputs["base"].components[0].identifiers[1].value
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- dtype: string
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- - name: inputs["additive"].components[0].identifiers[0].type
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- dtype: string
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- - name: inputs["additive"].components[0].identifiers[0].value
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- dtype: string
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- - name: inputs["additive"].components[0].identifiers[1].type
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- dtype: string
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- - name: inputs["additive"].components[0].identifiers[1].value
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- dtype: string
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- - name: inputs["additive"].components[0].amount.volume.value
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- dtype: float64
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- - name: inputs["additive"].components[0].amount.volume.units
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- dtype: string
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- - name: inputs["additive"].components[0].amount.volume_includes_solutes
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- dtype: bool
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- - name: inputs["additive"].components[0].reaction_role
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- dtype: string
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- - name: inputs["additive"].components[0].source.vendor
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- dtype: string
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- - name: outcomes[0].products[0].identifiers[0].value
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- dtype: string
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- - name: outcomes[0].products[0].measurements[0].percentage.value
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- dtype: float64
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- - name: provenance.record_modified[0].time.value
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- dtype: string
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- - name: provenance.record_modified[1].time.value
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- dtype: string
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- - name: provenance.record_modified[2].time.value
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- dtype: string
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- - name: reaction_id
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- dtype: string
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- - name: inputs["additive"].components[0].amount.moles.value
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- dtype: float64
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- - name: inputs["additive"].components[0].amount.moles.units
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- dtype: string
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- - name: inputs["additive"].components[1].identifiers[0].type
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- dtype: string
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- - name: inputs["additive"].components[1].identifiers[0].value
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- dtype: string
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- - name: inputs["additive"].components[1].identifiers[1].type
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- dtype: string
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- - name: inputs["additive"].components[1].identifiers[1].value
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- dtype: string
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- - name: inputs["additive"].components[1].amount.volume.value
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
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  dtype: float64
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- - name: inputs["additive"].components[1].amount.volume.units
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- dtype: string
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- - name: inputs["additive"].components[1].amount.volume_includes_solutes
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- dtype: bool
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- - name: inputs["additive"].components[1].reaction_role
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- dtype: string
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- - name: inputs["additive"].components[1].preparations[0].type
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- dtype: string
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- - name: inputs["additive"].components[1].source.vendor
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- dtype: string
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  splits:
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  - name: train
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- num_bytes: 2277725
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  num_examples: 4312
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- download_size: 313792
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- dataset_size: 2277725
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  ---
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  BIOINF595 W2025 Bioactivity Project Dataset
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  Author: Carl Mauro
 
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  - config_name: default
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  data_files:
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  - split: train
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+ path: Prepared Dataset for ML/train-*
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  dataset_info:
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  features:
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+ - name: Catalyst_CC(C)c1cc(C(C)C)c(-c2ccccc2[PH-](C(C)(C)C)C(C)(C)C)c(C(C)C)c1.O=S(=O)([O-])C(F)(F)F.[NH-]c1ccccc1-c1ccccc1[Pd+3]
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+ dtype: bool
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+ - name: Catalyst_CC(C)c1cc(C(C)C)c(-c2ccccc2[PH-](C2CCCCC2)C2CCCCC2)c(C(C)C)c1.O=S(=O)([O-])C(F)(F)F.[NH-]c1ccccc1-c1ccccc1[Pd+3]
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+ dtype: bool
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+ - name: Catalyst_COc1ccc(OC)c([PH-](C(C)(C)C)C(C)(C)C)c1-c1c(C(C)C)cc(C(C)C)cc1C(C)C.O=S(=O)([O-])C(F)(F)F.[NH-]c1ccccc1-c1ccccc1[Pd+3]
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+ dtype: bool
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+ - name: Catalyst_COc1ccc(OC)c([PH-](C23CC4CC(CC(C4)C2)C3)C23CC4CC(CC(C4)C2)C3)c1-c1c(C(C)C)cc(C(C)C)cc1C(C)C.O=S(=O)([O-])C(F)(F)F.[NH-]c1ccccc1-c1ccccc1[Pd+3]
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+ dtype: bool
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+ - name: Aryl Halide_Brc1ccccn1
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+ dtype: bool
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+ - name: Aryl Halide_Brc1cccnc1
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+ dtype: bool
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+ - name: Aryl Halide_CCc1ccc(Br)cc1
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+ dtype: bool
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+ - name: Aryl Halide_CCc1ccc(Cl)cc1
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+ dtype: bool
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+ - name: Aryl Halide_CCc1ccc(I)cc1
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+ dtype: bool
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+ - name: Aryl Halide_COc1ccc(Br)cc1
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+ dtype: bool
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+ - name: Aryl Halide_COc1ccc(Cl)cc1
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+ dtype: bool
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+ - name: Aryl Halide_COc1ccc(I)cc1
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+ dtype: bool
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+ - name: Aryl Halide_Clc1ccccn1
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+ dtype: bool
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+ - name: Aryl Halide_Clc1cccnc1
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+ dtype: bool
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+ - name: Aryl Halide_FC(F)(F)c1ccc(Br)cc1
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+ dtype: bool
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+ - name: Aryl Halide_FC(F)(F)c1ccc(Cl)cc1
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+ dtype: bool
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+ - name: Aryl Halide_FC(F)(F)c1ccc(I)cc1
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+ dtype: bool
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+ - name: Aryl Halide_Ic1ccccn1
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+ dtype: bool
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+ - name: Aryl Halide_Ic1cccnc1
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+ dtype: bool
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+ - name: Base_CCN=P(N=P(N(C)C)(N(C)C)N(C)C)(N(C)C)N(C)C
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+ dtype: bool
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+ - name: Base_CN(C)C(=NC(C)(C)C)N(C)C
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+ dtype: bool
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+ - name: Base_CN1CCCN2CCCN=C12
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+ dtype: bool
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+ - name: Additives_CCOC(=O)c1cc(C)no1
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+ dtype: bool
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+ - name: Additives_CCOC(=O)c1cc(C)on1
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+ dtype: bool
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+ - name: Additives_CCOC(=O)c1cc(OC)no1
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+ dtype: bool
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+ - name: Additives_CCOC(=O)c1ccon1
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+ dtype: bool
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+ - name: Additives_CCOC(=O)c1cnoc1
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+ dtype: bool
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+ - name: Additives_CCOC(=O)c1cnoc1C
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+ dtype: bool
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+ - name: Additives_COC(=O)c1cc(-c2ccco2)on1
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+ dtype: bool
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+ - name: Additives_COC(=O)c1cc(-c2cccs2)on1
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+ dtype: bool
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+ - name: Additives_COC(=O)c1ccno1
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+ dtype: bool
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+ - name: Additives_Cc1cc(-c2ccccc2)on1
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+ dtype: bool
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+ - name: Additives_Cc1cc(-n2cccc2)no1
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+ dtype: bool
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+ - name: Additives_Cc1cc(C)on1
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+ dtype: bool
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+ - name: Additives_Cc1ccno1
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+ dtype: bool
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+ - name: Additives_Cc1ccon1
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+ dtype: bool
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+ - name: Additives_Fc1cccc(F)c1-c1ccno1
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+ dtype: bool
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+ - name: Additives_c1ccc(-c2ccno2)cc1
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+ dtype: bool
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+ - name: Additives_c1ccc(-c2ccon2)cc1
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+ dtype: bool
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+ - name: Additives_c1ccc(-c2cnoc2)cc1
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+ dtype: bool
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+ - name: Additives_c1ccc(-c2ncno2)cc1
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+ dtype: bool
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+ - name: Additives_c1ccc(CN(Cc2ccccc2)c2ccno2)cc1
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+ dtype: bool
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+ - name: Additives_c1ccc(CN(Cc2ccccc2)c2ccon2)cc1
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+ dtype: bool
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+ - name: Additives_c1ccc2nocc2c1
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+ dtype: bool
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+ - name: Additives_c1ccc2oncc2c1
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+ dtype: bool
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+ - name: yield
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  dtype: float64
 
 
 
 
 
 
 
 
 
 
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  splits:
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  - name: train
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+ num_bytes: 58751
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  num_examples: 4312
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+ download_size: 83432
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+ dataset_size: 58751
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  ---
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  BIOINF595 W2025 Bioactivity Project Dataset
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  Author: Carl Mauro