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from typing import List |
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import datasets |
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import pandas |
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import gzip |
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VERSION = datasets.Version("1.0.0") |
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DESCRIPTION = "Toxicity dataset from the UCI ML repository." |
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_HOMEPAGE = "https://archive-beta.ics.uci.edu/dataset/728/toxicity" |
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_URLS = ("https://archive-beta.ics.uci.edu/dataset/728/toxicity") |
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_CITATION = """""" |
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urls_per_split = { |
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"train": "https://huggingface.co/datasets/mstz/toxicity/raw/main/data.csv" |
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} |
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_BASE_FEATURE_NAMES = [ |
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"MATS3v", |
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"nHBint10", |
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"MATS3s", |
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"MATS3p", |
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"nHBDon_Lipinski", |
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"minHBint8", |
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"MATS3e", |
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"MATS3c", |
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"minHBint2", |
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"MATS3m", |
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"minHBint6", |
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"minHBint7", |
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"minHBint4", |
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"MATS3i", |
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"VR3_Dt", |
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"SpMax8_Bhi", |
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"SdsN", |
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"SpMax8_Bhm", |
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"SpMax8_Bhe", |
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"ECCEN", |
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"MDEC-14", |
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"SpMax8_Bhs", |
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"SpMax8_Bhp", |
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"SpMax8_Bhv", |
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"MDEC-11", |
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"MDEC-12", |
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"MDEC-13", |
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"VR2_Dt", |
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"BIC5", |
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"ATS7s", |
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"ATS7p", |
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"ATS7v", |
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"ATS7i", |
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"ATS7m", |
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"ATS7e", |
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"mintN", |
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"nHsNH2", |
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"khs.sssCH", |
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"minHBint3", |
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"maxdssC", |
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"nT6Ring", |
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"minHBint5", |
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"nF8Ring", |
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"minssCH2", |
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"SpMax_DzZ", |
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"ETA_EtaP", |
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"nHsOH", |
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"SpMin1_Bhe", |
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"maxHother", |
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"nHBAcc_Lipinski", |
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"StN", |
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"khs.aaS", |
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"khs.aaO", |
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"khs.aaN", |
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"Sare", |
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"SHAvin", |
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"SpMax3_Bhv", |
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"SpMax3_Bhp", |
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"SpMax3_Bhs", |
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"SpMax3_Bhe", |
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"SpMin6_Bhi", |
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"SpMax3_Bhm", |
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"SpMax3_Bhi", |
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"ETA_EtaP_F_L", |
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"mindCH2", |
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"AATSC2e", |
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"AATSC2c", |
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"AATSC2m", |
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"AATSC2i", |
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"nsBr", |
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"AATS5p", |
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"AATSC2v", |
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"AATSC2p", |
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"AATSC2s", |
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"VABC", |
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"maxdNH", |
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"khs.ddsN", |
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"RotBtFrac", |
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"ATS4e", |
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"ATS4m", |
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"nFRing", |
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"ATS4i", |
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"EE_DzZ", |
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"ATS4s", |
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"ATS4p", |
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"ETA_Alpha", |
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"khs.sssN", |
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"EE_Dzi", |
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"MAXDN", |
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"EE_Dzm", |
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"EE_Dze", |
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"EE_Dzs", |
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"EE_Dzp", |
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"EE_Dzv", |
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"ATS8e", |
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"maxsOH", |
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"minssssNp", |
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"maxsOm", |
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"MDEC-23", |
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"MDEC-22", |
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"MDEC-24", |
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"nFG12HeteroRing", |
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"ATS8s", |
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"ATS8v", |
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"SP-6", |
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"SP-7", |
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"SHsNH2", |
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"SP-5", |
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"SP-2", |
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"SP-3", |
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"SP-0", |
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"SP-1", |
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"minHsOH", |
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"ATSC8v", |
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"MATS2v", |
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"ATSC8s", |
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"MATS2p", |
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"MATS2s", |
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"ATSC8p", |
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"MATS2e", |
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"ATSC8e", |
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"ATSC8c", |
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"MATS2c", |
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"MATS2m", |
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"topoDiameter", |
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"ATSC8m", |
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"MATS2i", |
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"ATSC8i", |
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"ntN", |
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"khs.ssCH2", |
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"SpAD_Dt", |
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"ETA_Eta_R_L", |
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"SHdsCH", |
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"SaasN", |
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"SC-4", |
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"SaasC", |
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"minaaCH", |
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"AATSC3c", |
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"AATSC3e", |
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"AATSC3i", |
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"AATSC3m", |
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"AATSC3s", |
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"AATSC3p", |
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"AATSC3v", |
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"SpMax2_Bhp", |
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"nF8HeteroRing", |
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"AATS8e", |
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"AATS8i", |
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"AATS8m", |
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"AATS8s", |
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"AATS8p", |
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"AATS8v", |
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"VE3_Dt", |
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"XLogP", |
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"SpMax2_Bhi", |
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"maxssCH2", |
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"minaaS", |
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"SpMax4_Bhv", |
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"SpMax4_Bhs", |
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"SpMax4_Bhp", |
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"SpMax4_Bhm", |
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"minHaaNH", |
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"SpMax4_Bhi", |
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"minaaN", |
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"SpMax4_Bhe", |
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"StsC", |
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"SssCH2", |
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"maxHdNH", |
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"MATS1p", |
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"R_TpiPCTPC", |
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"MATS1s", |
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"MATS1v", |
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"JGI10", |
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"MATS1c", |
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"MATS1e", |
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"VR2_DzZ", |
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"MATS1i", |
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"MATS1m", |
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"MDEC-34", |
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"MDEC-33", |
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"VR2_Dze", |
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"VR2_Dzm", |
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"VR2_Dzs", |
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"VR2_Dzp", |
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"khs.ssssC", |
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"nTG12Ring", |
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"khs.ssssN", |
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"ATS5e", |
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"gmin", |
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"VR2_D", |
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"ATS5m", |
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"ATS5p", |
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"ATS5s", |
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"ATS5v", |
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"AATSC5p", |
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"TpiPC", |
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"maxsCH3", |
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"SdS", |
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"khs.ssO", |
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"ETA_Eta_F_L", |
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"khs.ssS", |
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"SdO", |
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"VE2_Dt", |
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"maxHtCH", |
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"SpMax_Dze", |
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"SpMax_Dzm", |
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"SpMax_Dzi", |
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"ETA_dEpsilon_B", |
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"SpMax_Dzv", |
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"ETA_dEpsilon_A", |
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"SpMax_Dzs", |
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"ETA_dEpsilon_D", |
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"SpMax_Dzp", |
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"SsNH2", |
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"StCH", |
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"SsCH3", |
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"CIC5", |
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"CIC4", |
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"CIC1", |
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"CIC0", |
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"CIC3", |
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"CIC2", |
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"nF10HeteroRing", |
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"maxssO", |
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"WPOL", |
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"n5HeteroRing", |
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"maxHAvin", |
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"fragC", |
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"ETA_Eta_B_RC", |
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"AATS7m", |
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"SpDiam_Dt", |
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"SdssC", |
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"ETA_Epsilon_3", |
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"AATS7i", |
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"AATS7e", |
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"nT9Ring", |
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"minsCl", |
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"AATS7v", |
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"AATS7s", |
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"AATS7p", |
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"nHdCH2", |
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"ETA_Epsilon_5", |
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"ETA_Epsilon_4", |
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"SsssCH", |
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"maxHsOH", |
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"GATS1v", |
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"maxaaaC", |
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"GATS1s", |
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"minsNH2", |
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"BIC4", |
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"SpMin7_Bhs", |
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"SpMin7_Bhp", |
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"SpMin7_Bhv", |
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"nHtCH", |
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"GATS1e", |
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"mintsC", |
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"GATS1c", |
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"SpMin7_Bhm", |
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"GATS1m", |
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"SpMin7_Bhe", |
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"GATS1i", |
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"maxtsC", |
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"minHAvin", |
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"MDEC-44", |
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"AATS2v", |
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"SPC-6", |
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"SPC-4", |
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"SPC-5", |
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"SpAD_D", |
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"MATS6c", |
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"ETA_BetaP_s", |
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"minaasC", |
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"minaasN", |
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"minssNH", |
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"nT7HeteroRing", |
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"RotBFrac", |
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"nF10Ring", |
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"ETA_BetaP_ns", |
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"nH", |
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"nL", |
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"nN", |
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"nO", |
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"nA", |
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"nC", |
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"nF", |
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"nX", |
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"nQ", |
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"nS", |
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"nV", |
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"ATS1m", |
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"SdNH", |
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"mindsN", |
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"SHCsats", |
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"SHCsatu", |
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"CrippenMR", |
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"GATS1p", |
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"SRW10", |
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"ETA_dPsi_A", |
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"AATS6m", |
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"AATS6i", |
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"AATS6e", |
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"minsBr", |
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"nF9HeteroRing", |
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"SpMin7_Bhi", |
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"AATS6v", |
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"AATS6p", |
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"AATS6s", |
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"naAromAtom", |
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"nBase", |
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"minHBint10", |
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"SpDiam_DzZ", |
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"SaaNH", |
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"nssssC", |
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"khs.dNH", |
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"maxaaN", |
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"maxaaO", |
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"SpDiam_Dzv", |
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"SpDiam_Dzs", |
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"SpDiam_Dzp", |
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"SpDiam_Dze", |
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"SpDiam_Dzm", |
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"GATS6i", |
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"SpDiam_Dzi", |
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"Mi", |
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"Mv", |
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"Mp", |
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"GGI10", |
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"nBr", |
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"bpol", |
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"MW", |
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"GATS6v", |
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"MATS7s", |
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"MATS7p", |
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"C1SP1", |
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"MATS7v", |
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"MATS7i", |
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"MATS7m", |
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"MATS7c", |
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"GATS6s", |
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"MATS7e", |
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"maxtN", |
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"SpMin8_Bhe", |
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"SpMin8_Bhi", |
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"SpMin8_Bhm", |
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"SpMin8_Bhp", |
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"SpMin8_Bhs", |
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"SpMin8_Bhv", |
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"maxHCsatu", |
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"maxHCsats", |
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"ATSC3v", |
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"ATSC3s", |
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"ATSC3p", |
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"minHdCH2", |
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"ATSC3e", |
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"ATSC3c", |
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"maxssNH", |
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"ATSC3m", |
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"ATSC3i", |
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"minHCsatu", |
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"minHCsats", |
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"SpMax7_Bhe", |
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"SpMax7_Bhi", |
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"SpMax7_Bhm", |
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"ETA_BetaP_ns_d", |
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"SpMax7_Bhp", |
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"SpMax7_Bhs", |
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"SpMax7_Bhv", |
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"SdsCH", |
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"minssO", |
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"minssS", |
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"SpMin3_Bhe", |
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"SpMin3_Bhm", |
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"SpMin3_Bhi", |
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"SpMin3_Bhv", |
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"nT8Ring", |
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"SpMin3_Bhs", |
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"SpMin3_Bhp", |
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"TPC", |
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"khs.tCH", |
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"VP-5", |
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"VP-4", |
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"VP-7", |
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"VP-6", |
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"VP-1", |
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"VP-0", |
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"VP-3", |
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"VP-2", |
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"MIC5", |
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"MIC4", |
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"MIC3", |
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"MIC2", |
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"MIC1", |
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"MIC0", |
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"ATSC5p", |
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"piPC10", |
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"ATSC5s", |
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"minsOm", |
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"nT10HeteroRing", |
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"nHBa", |
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"nHBd", |
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"SddssS", |
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"nCl", |
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"minsOH", |
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"SHaaCH", |
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"nHBDon", |
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"nF11HeteroRing", |
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"AATS5i", |
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"AATS5m", |
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"SpMin6_Bhs", |
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"SpMin6_Bhp", |
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"SpMin6_Bhv", |
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"AATS5e", |
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"ETA_dBeta", |
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"khs.sCH3", |
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"ALogP", |
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"SpMin6_Bhm", |
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"BCUTp-1l", |
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"AATS5s", |
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"BCUTp-1h", |
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"AATS5v", |
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"SpMin6_Bhe", |
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"ATS8i", |
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"ATS8m", |
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"BCUTw-1h", |
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"BCUTw-1l", |
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"nBondsS3", |
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"nBondsS2", |
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"ATS8p", |
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"GATS3p", |
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"GATS3s", |
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"GATS3v", |
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"GATS3c", |
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"GATS3e", |
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"SC-5", |
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"GATS3i", |
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"SC-6", |
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"GATS3m", |
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"SC-3", |
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"minsCH3", |
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"SssssC", |
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"nAtomLC", |
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"nT12HeteroRing", |
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"minHaaCH", |
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"MLFER_BH", |
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"MLFER_BO", |
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"SaaaC", |
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"mindsCH", |
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"nddssS", |
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"maxaasC", |
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"maxsssN", |
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"MATS6p", |
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"MATS6s", |
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"MATS6v", |
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"MATS6i", |
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"MATS6m", |
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"MATS6e", |
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"ETA_Beta_ns_d", |
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"hmax", |
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"ETA_Beta_s", |
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"nHaaCH", |
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"khs.aaaC", |
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"khs.sNH2", |
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"ETA_AlphaP", |
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"nAromBond", |
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"ATSC2v", |
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"ATSC2p", |
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"ATSC2s", |
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"ATS4v", |
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"ATSC2e", |
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"ATSC2c", |
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"ATSC2m", |
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"ATSC2i", |
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"AATS4v", |
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"AATS4s", |
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"AATS4p", |
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"AATS4e", |
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"ETA_BetaP", |
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"AATS4m", |
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"khs.sOH", |
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"AATS4i", |
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"SHsOH", |
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"SpMax_D", |
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"MDEN-13", |
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"MDEN-12", |
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"MDEN-11", |
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"ntsC", |
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"ATS3m", |
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"PetitjeanNumber", |
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"khs.aasN", |
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"khs.aasC", |
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"MWC10", |
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"MPC7", |
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"TWC", |
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"topoRadius", |
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"WPATH", |
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"nG", |
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"ndsN", |
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"MAXDP", |
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"naaaC", |
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"SM1_DzZ", |
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"SpAbs_DzZ", |
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"SpAbs_Dze", |
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"khs.aaNH", |
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"SpAbs_Dzm", |
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"SM1_Dzv", |
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"SpAbs_Dzi", |
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"SM1_Dzp", |
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"SM1_Dzs", |
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"SM1_Dzm", |
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"SpAbs_Dzv", |
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"SM1_Dzi", |
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"SpAbs_Dzp", |
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"SpAbs_Dzs", |
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"SM1_Dze", |
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"maxaaCH", |
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"maxdO", |
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"nF11Ring", |
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"GATS2v", |
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"GATS2s", |
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"ETA_Beta", |
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"GATS2m", |
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"GATS2i", |
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"maxdS", |
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"GATS2e", |
|
"GATS2c", |
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"nHaaNH", |
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"ATSC1p", |
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"ATSC1s", |
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"ATSC1v", |
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"ATSC1c", |
|
"ATSC1e", |
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"ATSC1i", |
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"ATSC1m", |
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"MWC9", |
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"MWC8", |
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"MWC5", |
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"MWC4", |
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"MWC7", |
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"MWC6", |
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"ndssC", |
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"MWC2", |
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"MAXDN2", |
|
"MATS5e", |
|
"SpMin2_Bhe", |
|
"MATS5c", |
|
"MATS5m", |
|
"SpMin2_Bhm", |
|
"MATS5i", |
|
"SpMin2_Bhi", |
|
"SpMin2_Bhv", |
|
"MATS5v", |
|
"MATS5p", |
|
"SpMin2_Bhs", |
|
"SpMin2_Bhp", |
|
"VE1_Dzi", |
|
"Mare", |
|
"BCUTc-1l", |
|
"BCUTc-1h", |
|
"SssNH", |
|
"MPC9", |
|
"VE1_Dzp", |
|
"naaN", |
|
"naaO", |
|
"naaS", |
|
"SsBr", |
|
"SHBd", |
|
"TSRW", |
|
"SHBa", |
|
"khs.ssNH", |
|
"nT9HeteroRing", |
|
"SpMax6_Bhp", |
|
"SpMax6_Bhs", |
|
"SpMAD_Dzv", |
|
"SpMax6_Bhv", |
|
"SpMax6_Bhe", |
|
"SpMAD_Dze", |
|
"SpMax6_Bhi", |
|
"SpMAD_Dzi", |
|
"SpMax6_Bhm", |
|
"SpMAD_Dzm", |
|
"SpMAD_DzZ", |
|
"AATSC8s", |
|
"AATSC8p", |
|
"AATSC8v", |
|
"minHssNH", |
|
"AATSC8c", |
|
"AATSC8e", |
|
"AATSC8i", |
|
"AATSC8m", |
|
"AATS3s", |
|
"AATS3p", |
|
"AATS3v", |
|
"SpMin5_Bhv", |
|
"SpMin5_Bhp", |
|
"SpMin5_Bhs", |
|
"SpMin5_Bhm", |
|
"SpMin5_Bhi", |
|
"AATS3e", |
|
"SpMin5_Bhe", |
|
"AATS3i", |
|
"SpMAD_Dzs", |
|
"AATS3m", |
|
"n7Ring", |
|
"maxdCH2", |
|
"MLFER_L", |
|
"GATS5s", |
|
"GATS5p", |
|
"GATS5v", |
|
"MLFER_A", |
|
"GATS5i", |
|
"GATS5m", |
|
"IC3", |
|
"IC2", |
|
"IC1", |
|
"IC0", |
|
"khs.tN", |
|
"IC5", |
|
"IC4", |
|
"ETA_Eta_R", |
|
"ETA_Eta_L", |
|
"SHdCH2", |
|
"ETA_Eta_B", |
|
"ETA_Eta_F", |
|
"SaaCH", |
|
"nAcid", |
|
"maxsssCH", |
|
"SsCl", |
|
"nF6Ring", |
|
"maxsF", |
|
"MATS4c", |
|
"MATS4e", |
|
"MATS4i", |
|
"SP-4", |
|
"MATS4m", |
|
"MATS4s", |
|
"MATS4p", |
|
"MATS4v", |
|
"minHdNH", |
|
"VC-6", |
|
"SsssN", |
|
"minaaaC", |
|
"minwHBa", |
|
"nT6HeteroRing", |
|
"khs.dssC", |
|
"AATSC0m", |
|
"EE_Dt", |
|
"minsF", |
|
"ATSC0v", |
|
"ATSC0s", |
|
"ATSC0p", |
|
"ATSC0m", |
|
"ATSC0i", |
|
"ATSC0e", |
|
"ATSC0c", |
|
"VE2_D", |
|
"SpMAD_D", |
|
"nHBint2", |
|
"nHBint3", |
|
"ETA_Epsilon_1", |
|
"nHBint6", |
|
"nHBint7", |
|
"nHBint4", |
|
"nHBint5", |
|
"nHBint8", |
|
"nHBint9", |
|
"nBondsS", |
|
"AATS2p", |
|
"AATS2s", |
|
"nBondsT", |
|
"AATS2e", |
|
"nBondsD", |
|
"AATS2i", |
|
"AATS2m", |
|
"nBondsM", |
|
"nBonds2", |
|
"MDEN-33", |
|
"Sp", |
|
"Sv", |
|
"Si", |
|
"FMF", |
|
"nRotB", |
|
"n7HeteroRing", |
|
"minssssC", |
|
"SwHBa", |
|
"Zagreb", |
|
"SRW6", |
|
"SRW7", |
|
"SRW4", |
|
"SRW5", |
|
"SRW2", |
|
"khs.sCl", |
|
"SRW8", |
|
"SRW9", |
|
"maxHsNH2", |
|
"SCH-5", |
|
"SCH-6", |
|
"SCH-7", |
|
"khs.sF", |
|
"nF9Ring", |
|
"ATS6p", |
|
"maxaasN", |
|
"MAXDP2", |
|
"minHtCH", |
|
"nsNH2", |
|
"nFG12Ring", |
|
"VE1_DzZ", |
|
"VE1_Dze", |
|
"GATS4p", |
|
"GATS4s", |
|
"VE1_Dzm", |
|
"GATS4v", |
|
"GATS4i", |
|
"VE1_Dzs", |
|
"GATS4m", |
|
"ndsCH", |
|
"VE1_Dzv", |
|
"GATS4c", |
|
"GATS4e", |
|
"ETA_Beta_ns", |
|
"McGowan_Volume", |
|
"n5Ring", |
|
"ETA_dAlpha_B", |
|
"ATSC7s", |
|
"ATSC7p", |
|
"ETA_dAlpha_A", |
|
"ATSC7v", |
|
"ATSC7i", |
|
"ATSC7m", |
|
"ATSC7c", |
|
"VC-4", |
|
"VC-5", |
|
"VC-3", |
|
"ATSC7e", |
|
"maxssssNp", |
|
"JGI2", |
|
"JGI3", |
|
"JGI1", |
|
"JGI6", |
|
"JGI7", |
|
"JGI4", |
|
"JGI5", |
|
"JGI8", |
|
"JGI9", |
|
"SpAD_DzZ", |
|
"SpAD_Dze", |
|
"SpAD_Dzm", |
|
"SpAD_Dzi", |
|
"SpAD_Dzv", |
|
"SpAD_Dzp", |
|
"SpAD_Dzs", |
|
"nsssCH", |
|
"nBonds", |
|
"LipinskiFailures", |
|
"SpDiam_D", |
|
"minHdsCH", |
|
"SssO", |
|
"SssS", |
|
"C2SP3", |
|
"C2SP2", |
|
"C2SP1", |
|
"GATS2p", |
|
"ETA_Shape_X", |
|
"ETA_Shape_Y", |
|
"ETA_Shape_P", |
|
"naaNH", |
|
"khs.dCH2", |
|
"AVP-5", |
|
"AVP-4", |
|
"AVP-7", |
|
"AVP-1", |
|
"AVP-0", |
|
"AVP-2", |
|
"AATS1v", |
|
"AATS1p", |
|
"AATS1s", |
|
"AATS1m", |
|
"MDEN-22", |
|
"AATS1i", |
|
"AATS1e", |
|
"maxaaNH", |
|
"maxHaaNH", |
|
"nT8HeteroRing", |
|
"GATS7c", |
|
"GATS7m", |
|
"GATS7v", |
|
"GATS7p", |
|
"GATS7s", |
|
"SsOm", |
|
"SsOH", |
|
"AATSC4v", |
|
"maxHBd", |
|
"AATSC4s", |
|
"khs.sBr", |
|
"maxHBa", |
|
"khs.dsN", |
|
"SHssNH", |
|
"AATSC4e", |
|
"AATSC4c", |
|
"AATSC4m", |
|
"AATSC4i", |
|
"SHBint10", |
|
"ATS2v", |
|
"ATS2p", |
|
"ATS2s", |
|
"CrippenLogP", |
|
"ATS2i", |
|
"JGT", |
|
"MPC10", |
|
"ndNH", |
|
"VAdjMat", |
|
"khs.ddssS", |
|
"nT7Ring", |
|
"khs.dsCH", |
|
"ATSC6p", |
|
"ATSC6s", |
|
"ATSC6v", |
|
"ATSC6i", |
|
"ATSC6m", |
|
"ATSC6c", |
|
"ATSC6e", |
|
"SpMin1_Bhi", |
|
"SpMin1_Bhm", |
|
"SpMin1_Bhp", |
|
"SpMin1_Bhs", |
|
"nT11HeteroRing", |
|
"SpMin1_Bhv", |
|
"SHother", |
|
"AATS0s", |
|
"SpMin4_Bhv", |
|
"AATS0p", |
|
"SpMin4_Bhp", |
|
"AATS0v", |
|
"SpMin4_Bhs", |
|
"SpMin4_Bhm", |
|
"AATS0i", |
|
"SpMin4_Bhi", |
|
"AATS0m", |
|
"minsssCH", |
|
"SpMin4_Bhe", |
|
"nAtomLAC", |
|
"AATS0e", |
|
"nsCH3", |
|
"MWC3", |
|
"ATSC5v", |
|
"MLFER_S", |
|
"ETA_dBetaP", |
|
"AATSC4p", |
|
"nRotBt", |
|
"nsOm", |
|
"SHaaNH", |
|
"nsOH", |
|
"AATSC5v", |
|
"AATSC5s", |
|
"nssssNp", |
|
"AATSC5e", |
|
"naasN", |
|
"AATSC5c", |
|
"AATSC5m", |
|
"nsssN", |
|
"SpMax_Dt", |
|
"AATSC5i", |
|
"naasC", |
|
"VR3_D", |
|
"VR1_D", |
|
"VR1_Dt", |
|
"ETA_Epsilon_2", |
|
"MLogP", |
|
"nHBAcc2", |
|
"nHBAcc3", |
|
"AMR", |
|
"AMW", |
|
"GATS6c", |
|
"sumI", |
|
"GATS6e", |
|
"gmax", |
|
"maxHssNH", |
|
"MATS5s", |
|
"maxsNH2", |
|
"GATS6m", |
|
"maxHBint8", |
|
"maxHBint9", |
|
"GATS6p", |
|
"C1SP2", |
|
"C1SP3", |
|
"khs.tsC", |
|
"maxHBint2", |
|
"maxHBint3", |
|
"maxHBint4", |
|
"maxHBint5", |
|
"maxHBint6", |
|
"maxHBint7", |
|
"AVP-6", |
|
"nHdNH", |
|
"ATSC5e", |
|
"C4SP3", |
|
"AVP-3", |
|
"ATSC5c", |
|
"ATSC5m", |
|
"nHother", |
|
"ATSC5i", |
|
"VCH-5", |
|
"VCH-7", |
|
"VCH-6", |
|
"Mse", |
|
"nsF", |
|
"DELS2", |
|
"MATS8m", |
|
"ATS3v", |
|
"ATS3s", |
|
"ATS3p", |
|
"ATS3e", |
|
"MATS8i", |
|
"Kier2", |
|
"Kier3", |
|
"Kier1", |
|
"HybRatio", |
|
"ATS3i", |
|
"MDEN-23", |
|
"SHBint9", |
|
"SHBint8", |
|
"SHBint3", |
|
"SHBint2", |
|
"SHBint7", |
|
"SHBint6", |
|
"SHBint5", |
|
"SHBint4", |
|
"DELS", |
|
"minHsNH2", |
|
"nHeteroRing", |
|
"GATS7e", |
|
"ETA_Psi_1", |
|
"mindssC", |
|
"nwHBa", |
|
"maxHBint10", |
|
"mindNH", |
|
"GATS7i", |
|
"nHssNH", |
|
"nAtom", |
|
"Spe", |
|
"khs.dS", |
|
"khs.dO", |
|
"maxwHBa", |
|
"AATSC6p", |
|
"AATSC6s", |
|
"AATSC6v", |
|
"AATSC6c", |
|
"AATSC6e", |
|
"AATSC6i", |
|
"AATSC6m", |
|
"SssssNp", |
|
"AATSC7c", |
|
"nssCH2", |
|
"ASP-2", |
|
"ASP-3", |
|
"ASP-0", |
|
"ASP-1", |
|
"ASP-6", |
|
"ASP-7", |
|
"ASP-4", |
|
"ASP-5", |
|
"ATS0s", |
|
"MATS8v", |
|
"ATS0p", |
|
"MATS8s", |
|
"ATS0v", |
|
"MATS8p", |
|
"MATS8e", |
|
"MATS8c", |
|
"ATS0e", |
|
"ATS0i", |
|
"ATS0m", |
|
"GGI9", |
|
"GGI8", |
|
"GGI1", |
|
"GGI3", |
|
"GGI2", |
|
"GGI5", |
|
"GGI4", |
|
"GGI7", |
|
"GGI6", |
|
"nTRing", |
|
"nT10Ring", |
|
"TIC0", |
|
"TIC1", |
|
"TIC2", |
|
"TIC3", |
|
"TIC4", |
|
"TIC5", |
|
"maxsCl", |
|
"ntCH", |
|
"khs.aaCH", |
|
"ZMIC4", |
|
"ZMIC5", |
|
"ZMIC0", |
|
"ZMIC1", |
|
"ZMIC2", |
|
"ZMIC3", |
|
"minHother", |
|
"ATSC4c", |
|
"ATSC4e", |
|
"ATSC4i", |
|
"ATSC4m", |
|
"ATSC4s", |
|
"ATSC4p", |
|
"ATSC4v", |
|
"SpMax1_Bhs", |
|
"SpMax1_Bhp", |
|
"SpMax1_Bhv", |
|
"hmin", |
|
"SpMax1_Bhe", |
|
"SpMax1_Bhi", |
|
"SpMax1_Bhm", |
|
"MPC6", |
|
"nAtomP", |
|
"MPC4", |
|
"MPC5", |
|
"MPC2", |
|
"VR3_Dzv", |
|
"VR3_Dzs", |
|
"MPC8", |
|
"VR3_Dzp", |
|
"VR3_Dzm", |
|
"SpMAD_Dzp", |
|
"VR3_Dzi", |
|
"VR3_Dze", |
|
"SsF", |
|
"minaaO", |
|
"VR3_DzZ", |
|
"mintCH", |
|
"Sse", |
|
"C3SP2", |
|
"VR1_DzZ", |
|
"VR1_Dzp", |
|
"VR1_Dzs", |
|
"SdCH2", |
|
"SHtCH", |
|
"VR1_Dzi", |
|
"VR1_Dzm", |
|
"VR1_Dze", |
|
"maxdsN", |
|
"AATSC7v", |
|
"AATSC7s", |
|
"AATSC7p", |
|
"AATSC7m", |
|
"AATSC7i", |
|
"nHdsCH", |
|
"AATSC7e", |
|
"BIC2", |
|
"BIC3", |
|
"BIC0", |
|
"BIC1", |
|
"SIC5", |
|
"SIC4", |
|
"SIC1", |
|
"SIC0", |
|
"SIC3", |
|
"SIC2", |
|
"naaCH", |
|
"minHBd", |
|
"minHBa", |
|
"AATSC1p", |
|
"nssO", |
|
"AATSC0i", |
|
"ALogp2", |
|
"nssS", |
|
"AATSC1i", |
|
"SaaS", |
|
"SaaO", |
|
"SaaN", |
|
"maxsBr", |
|
"GATS8m", |
|
"SpMax2_Bhv", |
|
"GATS8i", |
|
"SpMax2_Bhs", |
|
"GATS8e", |
|
"GATS8c", |
|
"SpMax2_Bhe", |
|
"SpMax2_Bhm", |
|
"GATS8v", |
|
"GATS8p", |
|
"GATS8s", |
|
"piPC3", |
|
"piPC2", |
|
"piPC1", |
|
"piPC7", |
|
"piPC6", |
|
"piPC5", |
|
"piPC4", |
|
"piPC9", |
|
"piPC8", |
|
"maxHdsCH", |
|
"nT11Ring", |
|
"ATS1v", |
|
"ATS1p", |
|
"ATS1s", |
|
"ATS1i", |
|
"SpMAD_Dt", |
|
"ATS1e", |
|
"VR2_Dzi", |
|
"n6HeteroRing", |
|
"MPC3", |
|
"ATS2e", |
|
"VR2_Dzv", |
|
"minHBint9", |
|
"VE2_Dzs", |
|
"VE2_Dzp", |
|
"VE2_Dzv", |
|
"ATS2m", |
|
"VE2_Dzi", |
|
"VE2_Dzm", |
|
"maxtCH", |
|
"minaaNH", |
|
"VE2_Dze", |
|
"VE2_DzZ", |
|
"nHAvin", |
|
"meanI", |
|
"nHCsatu", |
|
"nHCsats", |
|
"apol", |
|
"ATS5i", |
|
"nF12Ring", |
|
"mindS", |
|
"mindO", |
|
"MolIP", |
|
"maxdsCH", |
|
"ndCH2", |
|
"TopoPSA", |
|
"ETA_EtaP_B_RC", |
|
"MDEO-11", |
|
"MDEO-12", |
|
"AATSC0s", |
|
"SpMax5_Bhv", |
|
"AATSC0p", |
|
"SpMax5_Bhs", |
|
"AATSC0v", |
|
"SpMax5_Bhp", |
|
"SpMax5_Bhm", |
|
"SpMax5_Bhi", |
|
"AATSC0c", |
|
"SpMax5_Bhe", |
|
"AATSC0e", |
|
"EE_D", |
|
"VE3_DzZ", |
|
"C3SP3", |
|
"VE3_Dzv", |
|
"minddssS", |
|
"ATS6s", |
|
"VE3_Dzs", |
|
"VE3_Dzp", |
|
"ATS6v", |
|
"ATS6i", |
|
"VE3_Dzm", |
|
"ATS6m", |
|
"VE3_Dzi", |
|
"VE3_Dze", |
|
"ATS6e", |
|
"nTG12HeteroRing", |
|
"VPC-6", |
|
"VPC-5", |
|
"VPC-4", |
|
"MLFER_E", |
|
"nBondsD2", |
|
"nT12Ring", |
|
"Mpe", |
|
"maxHdCH2", |
|
"nT5HeteroRing", |
|
"nHeavyAtom", |
|
"nRing", |
|
"GATS5c", |
|
"nF12HeteroRing", |
|
"GATS5e", |
|
"VR1_Dzv", |
|
"minsssN", |
|
"topoShape", |
|
"ndO", |
|
"ndS", |
|
"nssNH", |
|
"VE1_Dt", |
|
"maxHaaCH", |
|
"nHBAcc", |
|
"VE3_D", |
|
"nsCl", |
|
"VE1_D", |
|
"AATSC1s", |
|
"AATSC1v", |
|
"AATSC1m", |
|
"AATSC1c", |
|
"AATSC1e", |
|
"LipoaffinityIndex", |
|
"n6Ring", |
|
"ETA_Eta", |
|
"WTPT-1", |
|
"WTPT-2", |
|
"WTPT-3", |
|
"WTPT-4", |
|
"WTPT-5", |
|
"ETA_EtaP_L", |
|
"ETA_EtaP_F", |
|
"ETA_EtaP_B", |
|
"nT5Ring", |
|
"SHdNH", |
|
"ETA_dEpsilon_C", |
|
"MDEO-22", |
|
"is_toxic" |
|
] |
|
|
|
features_types_per_config = { |
|
"toxicity": {f: datasets.Value("float32") for f in _BASE_FEATURE_NAMES[:-1]} |
|
} |
|
features_types_per_config["toxicity"]["is_toxic"] = datasets.ClassLabel(num_classes=2) |
|
features_per_config = {k: datasets.Features(features_types_per_config[k]) for k in features_types_per_config} |
|
|
|
|
|
class ToxicityConfig(datasets.BuilderConfig): |
|
def __init__(self, **kwargs): |
|
super(ToxicityConfig, self).__init__(version=VERSION, **kwargs) |
|
self.features = features_per_config[kwargs["name"]] |
|
|
|
|
|
class Toxicity(datasets.GeneratorBasedBuilder): |
|
|
|
DEFAULT_CONFIG = "toxicity" |
|
BUILDER_CONFIGS = [ |
|
ToxicityConfig(name="toxicity", |
|
description="Toxicity for binary classification.") |
|
] |
|
|
|
|
|
def _info(self): |
|
if self.config.name not in features_per_config: |
|
raise ValueError(f"Unknown configuration: {self.config.name}") |
|
|
|
print(features_per_config[self.config.name]) |
|
info = datasets.DatasetInfo(description=DESCRIPTION, citation=_CITATION, homepage=_HOMEPAGE, |
|
features=features_per_config[self.config.name]) |
|
|
|
return info |
|
|
|
def _split_generators(self, dl_manager: datasets.DownloadManager) -> List[datasets.SplitGenerator]: |
|
downloads = dl_manager.download_and_extract(urls_per_split) |
|
|
|
return [ |
|
datasets.SplitGenerator(name=datasets.Split.TRAIN, gen_kwargs={"filepath": downloads["train"]}) |
|
] |
|
|
|
def _generate_examples(self, filepath: str): |
|
data = pandas.read_csv(filepath).infer_objects() |
|
data = data.rename({"Class": "is_toxic"}) |
|
data = self.preprocess(data, config=self.config.name) |
|
|
|
for row_id, row in data.iterrows(): |
|
data_row = dict(row) |
|
|
|
yield row_id, data_row |
|
|
|
def preprocess(self, data: pandas.DataFrame, config: str = DEFAULT_CONFIG) -> pandas.DataFrame: |
|
data.loc[:, "is_toxic"] = data["is_toxic"].apply(lambda x: 1 if x == "Toxic" else 0) |
|
|
|
return data |
|
|
