Mercurial > repos > bgruening > ctb_rdkit_descriptors

annotate test-data/mols.smi @ 9:0993ac4f4a23 draft default tip

Find changesets by keywords (author, files, the commit message), revision number or hash, or revset expression.
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdkit commit c1d813d3f0fec60ea6efe8a11e59d98bfdc1636f"
author bgruening
date Sat, 04 Dec 2021 16:40:00 +0000
parents 414edd9ea77d
children
Ignore whitespace changes - Everywhere: Within whitespace: At end of lines:
rev   line source
4
414edd9ea77d "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
414edd9ea77d "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
414edd9ea77d "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