Preprocessing 0084 0085 0086 0087 0090 0091 0092 0093 0094 0095 0096 …

…0098 0099 0100 0104 0105 0106 0107 0108 0109 0110 0111 0112 0113 0116 0117 0118 0119 0120 0121 0122 0123 0124 0125 0126 0127 0128 0129 0130 0131 0132 0133 0134 0135 0136 0137 0138 0139 0140 0141 0142 0143 0144 0145 0146 0147 0148 0149 0150 0151 0152 0153 0154 0155 0156 0157 0158 0159 0160 0161 0163 0164 0165 0167 0168 0169 0170 0172 0173 0174 0175 0176 0177 0178 0179 0180 0181 0182 0183 0184 0185 0187 0188 0189 0190 0191 0192 0193 0194 0195 Tasks: - standardize compounds: true - compute classyfire classes: true - compute descriptors: true - compute fingerprints: true - standardize metadata: true
michaelwitting · Jun 16, 2023 · 42dbbf2 · 42dbbf2
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diff --git a/processed_data/0084/0084_descriptors_canonical_success.txt b/processed_data/0084/0084_descriptors_canonical_success.txt
diff --git a/processed_data/0084/0084_descriptors_isomeric_success.txt b/processed_data/0084/0084_descriptors_isomeric_success.txt
diff --git a/processed_data/0084/0084_fingerprints_ecfp6_canonical_success.txt b/processed_data/0084/0084_fingerprints_ecfp6_canonical_success.txt
diff --git a/processed_data/0084/0084_fingerprints_ecfp6_isomeric_success.txt b/processed_data/0084/0084_fingerprints_ecfp6_isomeric_success.txt
diff --git a/processed_data/0084/0084_fingerprints_maccs_canonical_success.txt b/processed_data/0084/0084_fingerprints_maccs_canonical_success.txt
diff --git a/processed_data/0084/0084_fingerprints_maccs_isomeric_success.txt b/processed_data/0084/0084_fingerprints_maccs_isomeric_success.txt
diff --git a/processed_data/0084/0084_fingerprints_pubchem_canonical_success.txt b/processed_data/0084/0084_fingerprints_pubchem_canonical_success.txt
diff --git a/processed_data/0084/0084_fingerprints_pubchem_isomeric_success.txt b/processed_data/0084/0084_fingerprints_pubchem_isomeric_success.txt
diff --git a/processed_data/0084/0084_report_canonical.pdf b/processed_data/0084/0084_report_canonical.pdf
diff --git a/processed_data/0084/0084_report_isomeric.pdf b/processed_data/0084/0084_report_isomeric.pdf
diff --git a/processed_data/0084/0084_rtdata_canonical_success.txt b/processed_data/0084/0084_rtdata_canonical_success.txt
diff --git a/processed_data/0084/0084_rtdata_isomeric_success.txt b/processed_data/0084/0084_rtdata_isomeric_success.txt
diff --git a/processed_data/0085/0085_descriptors_canonical_success.txt b/processed_data/0085/0085_descriptors_canonical_success.txt
diff --git a/processed_data/0085/0085_descriptors_isomeric_success.txt b/processed_data/0085/0085_descriptors_isomeric_success.txt
diff --git a/processed_data/0085/0085_fingerprints_ecfp6_canonical_success.txt b/processed_data/0085/0085_fingerprints_ecfp6_canonical_success.txt
diff --git a/processed_data/0085/0085_fingerprints_ecfp6_isomeric_success.txt b/processed_data/0085/0085_fingerprints_ecfp6_isomeric_success.txt
diff --git a/processed_data/0085/0085_fingerprints_maccs_canonical_success.txt b/processed_data/0085/0085_fingerprints_maccs_canonical_success.txt
diff --git a/processed_data/0085/0085_fingerprints_maccs_isomeric_success.txt b/processed_data/0085/0085_fingerprints_maccs_isomeric_success.txt
diff --git a/processed_data/0085/0085_fingerprints_pubchem_canonical_success.txt b/processed_data/0085/0085_fingerprints_pubchem_canonical_success.txt
diff --git a/processed_data/0085/0085_fingerprints_pubchem_isomeric_success.txt b/processed_data/0085/0085_fingerprints_pubchem_isomeric_success.txt
diff --git a/processed_data/0085/0085_report_canonical.pdf b/processed_data/0085/0085_report_canonical.pdf
diff --git a/processed_data/0085/0085_report_isomeric.pdf b/processed_data/0085/0085_report_isomeric.pdf
diff --git a/processed_data/0085/0085_rtdata_canonical_success.txt b/processed_data/0085/0085_rtdata_canonical_success.txt
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diff --git a/processed_data/0086/0086_descriptors_canonical_success.txt b/processed_data/0086/0086_descriptors_canonical_success.txt
diff --git a/processed_data/0086/0086_descriptors_isomeric_success.txt b/processed_data/0086/0086_descriptors_isomeric_success.txt
diff --git a/processed_data/0086/0086_fingerprints_ecfp6_canonical_success.txt b/processed_data/0086/0086_fingerprints_ecfp6_canonical_success.txt
diff --git a/processed_data/0086/0086_fingerprints_ecfp6_isomeric_success.txt b/processed_data/0086/0086_fingerprints_ecfp6_isomeric_success.txt
diff --git a/processed_data/0086/0086_fingerprints_maccs_canonical_success.txt b/processed_data/0086/0086_fingerprints_maccs_canonical_success.txt
diff --git a/processed_data/0086/0086_fingerprints_maccs_isomeric_success.txt b/processed_data/0086/0086_fingerprints_maccs_isomeric_success.txt
diff --git a/processed_data/0086/0086_fingerprints_pubchem_canonical_success.txt b/processed_data/0086/0086_fingerprints_pubchem_canonical_success.txt
diff --git a/processed_data/0086/0086_fingerprints_pubchem_isomeric_success.txt b/processed_data/0086/0086_fingerprints_pubchem_isomeric_success.txt
diff --git a/processed_data/0086/0086_report_canonical.pdf b/processed_data/0086/0086_report_canonical.pdf
diff --git a/processed_data/0086/0086_report_isomeric.pdf b/processed_data/0086/0086_report_isomeric.pdf
diff --git a/processed_data/0086/0086_rtdata_canonical_success.txt b/processed_data/0086/0086_rtdata_canonical_success.txt
diff --git a/processed_data/0086/0086_rtdata_isomeric_success.txt b/processed_data/0086/0086_rtdata_isomeric_success.txt
diff --git a/processed_data/0087/0087_descriptors_canonical_success.txt b/processed_data/0087/0087_descriptors_canonical_success.txt
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diff --git a/processed_data/0087/0087_fingerprints_ecfp6_canonical_success.txt b/processed_data/0087/0087_fingerprints_ecfp6_canonical_success.txt
diff --git a/processed_data/0087/0087_fingerprints_ecfp6_isomeric_success.txt b/processed_data/0087/0087_fingerprints_ecfp6_isomeric_success.txt
diff --git a/processed_data/0087/0087_fingerprints_maccs_canonical_success.txt b/processed_data/0087/0087_fingerprints_maccs_canonical_success.txt
diff --git a/processed_data/0087/0087_fingerprints_maccs_isomeric_success.txt b/processed_data/0087/0087_fingerprints_maccs_isomeric_success.txt
diff --git a/processed_data/0087/0087_fingerprints_pubchem_canonical_success.txt b/processed_data/0087/0087_fingerprints_pubchem_canonical_success.txt
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diff --git a/processed_data/0087/0087_report_canonical.pdf b/processed_data/0087/0087_report_canonical.pdf
diff --git a/processed_data/0087/0087_report_isomeric.pdf b/processed_data/0087/0087_report_isomeric.pdf
diff --git a/processed_data/0087/0087_rtdata_canonical_success.txt b/processed_data/0087/0087_rtdata_canonical_success.txt
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diff --git a/processed_data/0090/0090_descriptors_canonical_success.txt b/processed_data/0090/0090_descriptors_canonical_success.txt
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diff --git a/processed_data/0090/0090_fingerprints_ecfp6_canonical_success.txt b/processed_data/0090/0090_fingerprints_ecfp6_canonical_success.txt
diff --git a/processed_data/0090/0090_fingerprints_ecfp6_isomeric_success.txt b/processed_data/0090/0090_fingerprints_ecfp6_isomeric_success.txt
diff --git a/processed_data/0090/0090_fingerprints_maccs_canonical_success.txt b/processed_data/0090/0090_fingerprints_maccs_canonical_success.txt
diff --git a/processed_data/0090/0090_fingerprints_maccs_isomeric_success.txt b/processed_data/0090/0090_fingerprints_maccs_isomeric_success.txt
diff --git a/processed_data/0090/0090_fingerprints_pubchem_canonical_success.txt b/processed_data/0090/0090_fingerprints_pubchem_canonical_success.txt
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diff --git a/processed_data/0090/0090_report_canonical.pdf b/processed_data/0090/0090_report_canonical.pdf
diff --git a/processed_data/0090/0090_report_isomeric.pdf b/processed_data/0090/0090_report_isomeric.pdf
diff --git a/processed_data/0090/0090_rtdata_canonical_success.txt b/processed_data/0090/0090_rtdata_canonical_success.txt
diff --git a/processed_data/0090/0090_rtdata_isomeric_success.txt b/processed_data/0090/0090_rtdata_isomeric_success.txt
diff --git a/processed_data/0091/0091_descriptors_canonical_success.txt b/processed_data/0091/0091_descriptors_canonical_success.txt
diff --git a/processed_data/0091/0091_descriptors_isomeric_success.txt b/processed_data/0091/0091_descriptors_isomeric_success.txt
diff --git a/processed_data/0091/0091_fingerprints_ecfp6_canonical_success.txt b/processed_data/0091/0091_fingerprints_ecfp6_canonical_success.txt
diff --git a/processed_data/0091/0091_fingerprints_ecfp6_isomeric_success.txt b/processed_data/0091/0091_fingerprints_ecfp6_isomeric_success.txt
diff --git a/processed_data/0091/0091_fingerprints_maccs_canonical_success.txt b/processed_data/0091/0091_fingerprints_maccs_canonical_success.txt
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diff --git a/processed_data/0091/0091_report_canonical.pdf b/processed_data/0091/0091_report_canonical.pdf
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diff --git a/processed_data/0092/0092_descriptors_canonical_success.txt b/processed_data/0092/0092_descriptors_canonical_success.txt
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diff --git a/processed_data/0092/0092_fingerprints_ecfp6_canonical_success.txt b/processed_data/0092/0092_fingerprints_ecfp6_canonical_success.txt
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diff --git a/processed_data/0092/0092_fingerprints_maccs_canonical_success.txt b/processed_data/0092/0092_fingerprints_maccs_canonical_success.txt
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