Preprocessing 0004 0005 0006 0007 0008 0009 0013 0014 0015 0016 0017 …

…0018 0019 0020 0023 0027 0036 0040 0041 0042 0044 0045 0047 0048 0052 0053 0054 0055 0056 0057 0058 0059 0062 0063 0067 0068 0069 0070 0071 0073 0074 0075 0076 0077 0078 0080 0081 0083 Tasks: - standardize compounds: true - compute classyfire classes: true - compute descriptors: true - compute fingerprints: true - standardize metadata: true
michaelwitting · Jun 16, 2023 · 7b7bfb0 · 7b7bfb0
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diff --git a/processed_data/0004/0004_descriptors_canonical_success.txt b/processed_data/0004/0004_descriptors_canonical_success.txt
diff --git a/processed_data/0004/0004_fingerprints_ecfp6_canonical_success.txt b/processed_data/0004/0004_fingerprints_ecfp6_canonical_success.txt
diff --git a/processed_data/0004/0004_fingerprints_maccs_canonical_success.txt b/processed_data/0004/0004_fingerprints_maccs_canonical_success.txt
diff --git a/processed_data/0004/0004_fingerprints_pubchem_canonical_success.txt b/processed_data/0004/0004_fingerprints_pubchem_canonical_success.txt
diff --git a/processed_data/0004/0004_report_canonical.pdf b/processed_data/0004/0004_report_canonical.pdf
diff --git a/processed_data/0004/0004_report_isomeric.pdf b/processed_data/0004/0004_report_isomeric.pdf
diff --git a/processed_data/0004/0004_rtdata_canonical_success.txt b/processed_data/0004/0004_rtdata_canonical_success.txt
diff --git a/processed_data/0004/0004_rtdata_isomeric_failed.txt b/processed_data/0004/0004_rtdata_isomeric_failed.txt
diff --git a/processed_data/0005/0005_descriptors_canonical_success.txt b/processed_data/0005/0005_descriptors_canonical_success.txt
diff --git a/processed_data/0005/0005_fingerprints_ecfp6_canonical_success.txt b/processed_data/0005/0005_fingerprints_ecfp6_canonical_success.txt
diff --git a/processed_data/0005/0005_fingerprints_maccs_canonical_success.txt b/processed_data/0005/0005_fingerprints_maccs_canonical_success.txt
diff --git a/processed_data/0005/0005_fingerprints_pubchem_canonical_success.txt b/processed_data/0005/0005_fingerprints_pubchem_canonical_success.txt
diff --git a/processed_data/0005/0005_report_canonical.pdf b/processed_data/0005/0005_report_canonical.pdf
diff --git a/processed_data/0005/0005_report_isomeric.pdf b/processed_data/0005/0005_report_isomeric.pdf
diff --git a/processed_data/0005/0005_rtdata_canonical_success.txt b/processed_data/0005/0005_rtdata_canonical_success.txt
diff --git a/processed_data/0005/0005_rtdata_isomeric_failed.txt b/processed_data/0005/0005_rtdata_isomeric_failed.txt
diff --git a/processed_data/0006/0006_descriptors_canonical_success.txt b/processed_data/0006/0006_descriptors_canonical_success.txt
diff --git a/processed_data/0006/0006_fingerprints_ecfp6_canonical_success.txt b/processed_data/0006/0006_fingerprints_ecfp6_canonical_success.txt
diff --git a/processed_data/0006/0006_fingerprints_maccs_canonical_success.txt b/processed_data/0006/0006_fingerprints_maccs_canonical_success.txt
diff --git a/processed_data/0006/0006_fingerprints_pubchem_canonical_success.txt b/processed_data/0006/0006_fingerprints_pubchem_canonical_success.txt
diff --git a/processed_data/0006/0006_report_canonical.pdf b/processed_data/0006/0006_report_canonical.pdf
diff --git a/processed_data/0006/0006_report_isomeric.pdf b/processed_data/0006/0006_report_isomeric.pdf
diff --git a/processed_data/0006/0006_rtdata_canonical_success.txt b/processed_data/0006/0006_rtdata_canonical_success.txt
diff --git a/processed_data/0006/0006_rtdata_isomeric_failed.txt b/processed_data/0006/0006_rtdata_isomeric_failed.txt
diff --git a/processed_data/0007/0007_descriptors_canonical_success.txt b/processed_data/0007/0007_descriptors_canonical_success.txt
diff --git a/processed_data/0007/0007_descriptors_isomeric_success.txt b/processed_data/0007/0007_descriptors_isomeric_success.txt
diff --git a/processed_data/0007/0007_fingerprints_ecfp6_canonical_success.txt b/processed_data/0007/0007_fingerprints_ecfp6_canonical_success.txt
diff --git a/processed_data/0007/0007_fingerprints_ecfp6_isomeric_success.txt b/processed_data/0007/0007_fingerprints_ecfp6_isomeric_success.txt
diff --git a/processed_data/0007/0007_fingerprints_maccs_canonical_success.txt b/processed_data/0007/0007_fingerprints_maccs_canonical_success.txt
diff --git a/processed_data/0007/0007_fingerprints_maccs_isomeric_success.txt b/processed_data/0007/0007_fingerprints_maccs_isomeric_success.txt
diff --git a/processed_data/0007/0007_fingerprints_pubchem_canonical_success.txt b/processed_data/0007/0007_fingerprints_pubchem_canonical_success.txt
diff --git a/processed_data/0007/0007_fingerprints_pubchem_isomeric_success.txt b/processed_data/0007/0007_fingerprints_pubchem_isomeric_success.txt
diff --git a/processed_data/0007/0007_report_canonical.pdf b/processed_data/0007/0007_report_canonical.pdf
diff --git a/processed_data/0007/0007_report_isomeric.pdf b/processed_data/0007/0007_report_isomeric.pdf
diff --git a/processed_data/0007/0007_rtdata_canonical_failed.txt b/processed_data/0007/0007_rtdata_canonical_failed.txt
diff --git a/processed_data/0007/0007_rtdata_canonical_success.txt b/processed_data/0007/0007_rtdata_canonical_success.txt
diff --git a/processed_data/0007/0007_rtdata_isomeric_failed.txt b/processed_data/0007/0007_rtdata_isomeric_failed.txt
diff --git a/processed_data/0007/0007_rtdata_isomeric_success.txt b/processed_data/0007/0007_rtdata_isomeric_success.txt
diff --git a/processed_data/0008/0008_descriptors_canonical_success.txt b/processed_data/0008/0008_descriptors_canonical_success.txt
diff --git a/processed_data/0008/0008_fingerprints_ecfp6_canonical_success.txt b/processed_data/0008/0008_fingerprints_ecfp6_canonical_success.txt
diff --git a/processed_data/0008/0008_fingerprints_maccs_canonical_success.txt b/processed_data/0008/0008_fingerprints_maccs_canonical_success.txt
diff --git a/processed_data/0008/0008_fingerprints_pubchem_canonical_success.txt b/processed_data/0008/0008_fingerprints_pubchem_canonical_success.txt
diff --git a/processed_data/0008/0008_report_canonical.pdf b/processed_data/0008/0008_report_canonical.pdf
diff --git a/processed_data/0008/0008_report_isomeric.pdf b/processed_data/0008/0008_report_isomeric.pdf
diff --git a/processed_data/0008/0008_rtdata_canonical_success.txt b/processed_data/0008/0008_rtdata_canonical_success.txt
diff --git a/processed_data/0008/0008_rtdata_isomeric_failed.txt b/processed_data/0008/0008_rtdata_isomeric_failed.txt
diff --git a/processed_data/0009/0009_descriptors_canonical_success.txt b/processed_data/0009/0009_descriptors_canonical_success.txt
diff --git a/processed_data/0009/0009_descriptors_isomeric_success.txt b/processed_data/0009/0009_descriptors_isomeric_success.txt
diff --git a/processed_data/0009/0009_fingerprints_ecfp6_canonical_success.txt b/processed_data/0009/0009_fingerprints_ecfp6_canonical_success.txt
diff --git a/processed_data/0009/0009_fingerprints_ecfp6_isomeric_success.txt b/processed_data/0009/0009_fingerprints_ecfp6_isomeric_success.txt
diff --git a/processed_data/0009/0009_fingerprints_maccs_canonical_success.txt b/processed_data/0009/0009_fingerprints_maccs_canonical_success.txt
diff --git a/processed_data/0009/0009_fingerprints_maccs_isomeric_success.txt b/processed_data/0009/0009_fingerprints_maccs_isomeric_success.txt
diff --git a/processed_data/0009/0009_fingerprints_pubchem_canonical_success.txt b/processed_data/0009/0009_fingerprints_pubchem_canonical_success.txt
diff --git a/processed_data/0009/0009_fingerprints_pubchem_isomeric_success.txt b/processed_data/0009/0009_fingerprints_pubchem_isomeric_success.txt
diff --git a/processed_data/0009/0009_report_canonical.pdf b/processed_data/0009/0009_report_canonical.pdf
diff --git a/processed_data/0009/0009_report_isomeric.pdf b/processed_data/0009/0009_report_isomeric.pdf
diff --git a/processed_data/0009/0009_rtdata_canonical_success.txt b/processed_data/0009/0009_rtdata_canonical_success.txt
diff --git a/processed_data/0009/0009_rtdata_isomeric_failed.txt b/processed_data/0009/0009_rtdata_isomeric_failed.txt
diff --git a/processed_data/0009/0009_rtdata_isomeric_success.txt b/processed_data/0009/0009_rtdata_isomeric_success.txt
diff --git a/processed_data/0013/0013_descriptors_canonical_success.txt b/processed_data/0013/0013_descriptors_canonical_success.txt
diff --git a/processed_data/0013/0013_descriptors_isomeric_success.txt b/processed_data/0013/0013_descriptors_isomeric_success.txt
diff --git a/processed_data/0013/0013_fingerprints_ecfp6_canonical_success.txt b/processed_data/0013/0013_fingerprints_ecfp6_canonical_success.txt
diff --git a/processed_data/0013/0013_fingerprints_ecfp6_isomeric_success.txt b/processed_data/0013/0013_fingerprints_ecfp6_isomeric_success.txt
diff --git a/processed_data/0013/0013_fingerprints_maccs_canonical_success.txt b/processed_data/0013/0013_fingerprints_maccs_canonical_success.txt
diff --git a/processed_data/0013/0013_fingerprints_maccs_isomeric_success.txt b/processed_data/0013/0013_fingerprints_maccs_isomeric_success.txt
diff --git a/processed_data/0013/0013_fingerprints_pubchem_canonical_success.txt b/processed_data/0013/0013_fingerprints_pubchem_canonical_success.txt
diff --git a/processed_data/0013/0013_fingerprints_pubchem_isomeric_success.txt b/processed_data/0013/0013_fingerprints_pubchem_isomeric_success.txt
diff --git a/processed_data/0013/0013_report_canonical.pdf b/processed_data/0013/0013_report_canonical.pdf
diff --git a/processed_data/0013/0013_report_isomeric.pdf b/processed_data/0013/0013_report_isomeric.pdf
diff --git a/processed_data/0013/0013_rtdata_canonical_success.txt b/processed_data/0013/0013_rtdata_canonical_success.txt
diff --git a/processed_data/0013/0013_rtdata_isomeric_success.txt b/processed_data/0013/0013_rtdata_isomeric_success.txt
diff --git a/processed_data/0014/0014_descriptors_canonical_success.txt b/processed_data/0014/0014_descriptors_canonical_success.txt
diff --git a/processed_data/0014/0014_descriptors_isomeric_success.txt b/processed_data/0014/0014_descriptors_isomeric_success.txt
diff --git a/processed_data/0014/0014_fingerprints_ecfp6_canonical_success.txt b/processed_data/0014/0014_fingerprints_ecfp6_canonical_success.txt
diff --git a/processed_data/0014/0014_fingerprints_ecfp6_isomeric_success.txt b/processed_data/0014/0014_fingerprints_ecfp6_isomeric_success.txt
diff --git a/processed_data/0014/0014_fingerprints_maccs_canonical_success.txt b/processed_data/0014/0014_fingerprints_maccs_canonical_success.txt
diff --git a/processed_data/0014/0014_fingerprints_maccs_isomeric_success.txt b/processed_data/0014/0014_fingerprints_maccs_isomeric_success.txt
diff --git a/processed_data/0014/0014_fingerprints_pubchem_canonical_success.txt b/processed_data/0014/0014_fingerprints_pubchem_canonical_success.txt
diff --git a/processed_data/0014/0014_fingerprints_pubchem_isomeric_success.txt b/processed_data/0014/0014_fingerprints_pubchem_isomeric_success.txt
diff --git a/processed_data/0014/0014_report_canonical.pdf b/processed_data/0014/0014_report_canonical.pdf
diff --git a/processed_data/0014/0014_report_isomeric.pdf b/processed_data/0014/0014_report_isomeric.pdf
diff --git a/processed_data/0014/0014_rtdata_canonical_success.txt b/processed_data/0014/0014_rtdata_canonical_success.txt
diff --git a/processed_data/0014/0014_rtdata_isomeric_failed.txt b/processed_data/0014/0014_rtdata_isomeric_failed.txt