Mercurial > repos > bgruening > enumerate_charges

annotate test-data/rdkit_descriptors_subset.tab @ 5:a9b3a2912c08 draft default tip

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"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdkit commit c1d813d3f0fec60ea6efe8a11e59d98bfdc1636f"
author bgruening
date Sat, 04 Dec 2021 16:38:07 +0000
parents 9a2b0af78abc
children
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9a2b0af78abc "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdkit commit 4d0bfcf37bfbedafc7ff0672dfe452766ca8a606"
bgruening
parents:
diff changeset
1 MoleculeID FormalCharge MolWt qed
9a2b0af78abc "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdkit commit 4d0bfcf37bfbedafc7ff0672dfe452766ca8a606"
bgruening
parents:
diff changeset
2 3037 0 269.127 0.864713