Mercurial > repos > bgruening > enumerate_charges

annotate test-data/mols.smi @ 0:0f3e5c69251e draft

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"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdkit commit 20df7e562341cd30e89a14d6bde9054956fadc06"
author bgruening
date Tue, 10 Mar 2020 12:57:24 -0400
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0f3e5c69251e "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdkit commit 20df7e562341cd30e89a14d6bde9054956fadc06"
bgruening
parents:
diff changeset
1 NCCCCC(N)C(=O)O lysine
0f3e5c69251e "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdkit commit 20df7e562341cd30e89a14d6bde9054956fadc06"
bgruening
parents:
diff changeset
2 O=C(O)C(N)C alanine
0f3e5c69251e "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdkit commit 20df7e562341cd30e89a14d6bde9054956fadc06"
bgruening
parents:
diff changeset
3 N[C@@H](CC1=CC=CC=C1)C(O)=O phenylanaline