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annotate test-data/db.tsv @ 0:41c4de0ed4ec draft default tip

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planemo upload for repository https://github.com/computational-metabolomics/cfm-galaxy/tree/master/tools/cfm commit f0157bb3b01871411f27c1d5bd4ccee2039335d0
author computational-metabolomics
date Wed, 15 Nov 2023 16:28:04 +0000
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41c4de0ed4ec planemo upload for repository https://github.com/computational-metabolomics/cfm-galaxy/tree/master/tools/cfm commit f0157bb3b01871411f27c1d5bd4ccee2039335d0
computational-metabolomics
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diff changeset
1 Identifier MonoisotopicMass MolecularFormula SMILES InChI InChIKey1 InChIKey2 InChIKey3 Name InChIKey
41c4de0ed4ec planemo upload for repository https://github.com/computational-metabolomics/cfm-galaxy/tree/master/tools/cfm commit f0157bb3b01871411f27c1d5bd4ccee2039335d0
computational-metabolomics
parents:
diff changeset
2 HMDB0000123 75.03202841 C2H5NO2 NCC(O)=O InChI=1S/C2H5NO2/c3-1-2(4)5/h1,3H2,(H,4,5) DHMQDGOQFOQNFH UHFFFAOYSA N Glycine DHMQDGOQFOQNFH-UHFFFAOYSA-N
41c4de0ed4ec planemo upload for repository https://github.com/computational-metabolomics/cfm-galaxy/tree/master/tools/cfm commit f0157bb3b01871411f27c1d5bd4ccee2039335d0
computational-metabolomics
parents:
diff changeset
3 HMDB0002151 78.0139355 C2H6OS CS(C)=O InChI=1S/C2H6OS/c1-4(2)3/h1-2H3 IAZDPXIOMUYVGZ UHFFFAOYSA N Dimethyl sulfoxide IAZDPXIOMUYVGZ-UHFFFAOYSA-N
41c4de0ed4ec planemo upload for repository https://github.com/computational-metabolomics/cfm-galaxy/tree/master/tools/cfm commit f0157bb3b01871411f27c1d5bd4ccee2039335d0
computational-metabolomics
parents:
diff changeset
4 HMDB0031239 75.03202841 C2H5NO2 CCON=O InChI=1S/C2H5NO2/c1-2-5-3-4/h2H2,1H3 QQZWEECEMNQSTG UHFFFAOYSA N Ethyl nitrite QQZWEECEMNQSTG-UHFFFAOYSA-N
41c4de0ed4ec planemo upload for repository https://github.com/computational-metabolomics/cfm-galaxy/tree/master/tools/cfm commit f0157bb3b01871411f27c1d5bd4ccee2039335d0
computational-metabolomics
parents:
diff changeset
5 HMDB0014691 75.03202841 C2H5NO2 CC(=O)NO InChI=1S/C2H5NO2/c1-2(4)3-5/h5H,1H3,(H,3,4) RRUDCFGSUDOHDG UHFFFAOYSA N Acetohydroxamic Acid RRUDCFGSUDOHDG-UHFFFAOYSA-N
41c4de0ed4ec planemo upload for repository https://github.com/computational-metabolomics/cfm-galaxy/tree/master/tools/cfm commit f0157bb3b01871411f27c1d5bd4ccee2039335d0
computational-metabolomics
parents:
diff changeset
6 HMDB0002039 85.05276385 C4H7NO O=C1CCCN1 InChI=1S/C4H7NO/c6-4-2-1-3-5-4/h1-3H2,(H,5,6) HNJBEVLQSNELDL UHFFFAOYSA N 2-Pyrrolidinone HNJBEVLQSNELDL-UHFFFAOYSA-N
41c4de0ed4ec planemo upload for repository https://github.com/computational-metabolomics/cfm-galaxy/tree/master/tools/cfm commit f0157bb3b01871411f27c1d5bd4ccee2039335d0
computational-metabolomics
parents:
diff changeset
7 HMDB0060427 85.05276385 C4H7NO CC(C)(O)C#N InChI=1S/C4H7NO/c1-4(2,6)3-5/h6H,1-2H3 MWFMGBPGAXYFAR UHFFFAOYSA N Acetone cyanohydrin MWFMGBPGAXYFAR-UHFFFAOYSA-N