properly sort SMILES into isomeric and canonical

michaelwitting · Nov 15, 2024 · 72e5473 · 72e5473
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diff --git a/processed_data/draft_45277/draft_45277_descriptors_canonical_success.tsv b/processed_data/draft_45277/draft_45277_descriptors_canonical_success.tsv
diff --git a/processed_data/draft_45277/draft_45277_descriptors_isomeric_success.tsv b/processed_data/draft_45277/draft_45277_descriptors_isomeric_success.tsv
diff --git a/processed_data/draft_45277/draft_45277_fingerprints_ecfp6_canonical_success.tsv b/processed_data/draft_45277/draft_45277_fingerprints_ecfp6_canonical_success.tsv
diff --git a/processed_data/draft_45277/draft_45277_fingerprints_ecfp6_isomeric_success.tsv b/processed_data/draft_45277/draft_45277_fingerprints_ecfp6_isomeric_success.tsv
diff --git a/processed_data/draft_45277/draft_45277_fingerprints_maccs_canonical_success.tsv b/processed_data/draft_45277/draft_45277_fingerprints_maccs_canonical_success.tsv
diff --git a/processed_data/draft_45277/draft_45277_fingerprints_maccs_isomeric_success.tsv b/processed_data/draft_45277/draft_45277_fingerprints_maccs_isomeric_success.tsv
diff --git a/processed_data/draft_45277/draft_45277_fingerprints_pubchem_canonical_success.tsv b/processed_data/draft_45277/draft_45277_fingerprints_pubchem_canonical_success.tsv
diff --git a/processed_data/draft_45277/draft_45277_fingerprints_pubchem_isomeric_success.tsv b/processed_data/draft_45277/draft_45277_fingerprints_pubchem_isomeric_success.tsv
diff --git a/processed_data/draft_45277/draft_45277_gradient.tsv b/processed_data/draft_45277/draft_45277_gradient.tsv
diff --git a/processed_data/draft_45277/draft_45277_info.tsv b/processed_data/draft_45277/draft_45277_info.tsv
diff --git a/processed_data/draft_45277/draft_45277_metadata.tsv b/processed_data/draft_45277/draft_45277_metadata.tsv
diff --git a/processed_data/draft_45277/draft_45277_metadata.yaml b/processed_data/draft_45277/draft_45277_metadata.yaml
diff --git a/processed_data/draft_45277/draft_45277_report_canonical.pdf b/processed_data/draft_45277/draft_45277_report_canonical.pdf
diff --git a/processed_data/draft_45277/draft_45277_report_isomeric.pdf b/processed_data/draft_45277/draft_45277_report_isomeric.pdf
diff --git a/processed_data/draft_45277/draft_45277_rtdata_canonical_success.tsv b/processed_data/draft_45277/draft_45277_rtdata_canonical_success.tsv
diff --git a/processed_data/draft_45277/draft_45277_rtdata_isomeric_success.tsv b/processed_data/draft_45277/draft_45277_rtdata_isomeric_success.tsv
diff --git a/processed_data/draft_45277/draft_45277_validation_qspr_outliers.tsv b/processed_data/draft_45277/draft_45277_validation_qspr_outliers.tsv
diff --git a/raw_data/draft_45277/draft_45277_info.tsv b/raw_data/draft_45277/draft_45277_info.tsv
@@ -1,2 +1,2 @@
 id	authors	name	url	comment
-draft_45277	Tobias Bruderer , Emmanuel Varesio , Gérard Hopfgartner	ROASMI_66	10.1016/j.jchromb.2017.07.016.	 mobile phase A was 5 mM ammonium formate in water with an adjusted pH of 3.0 by the addition of formic acid.,submitted by:Fangyuan Sun
+draft_45277	Tobias Bruderer , Emmanuel Varesio , Gérard Hopfgartner	ROASMI_66	10.1016/j.jchromb.2017.07.016.	 mobile phase A was 5 mM ammonium formate in water with an adjusted pH of 3.0 by the addition of formic acid., Submitted by Fangyuan Sun