| Age | Commit message (Collapse) | Author | Files | Lines | |
|---|---|---|---|---|---|
| 2024-06-20 | Fix rdkit availability, prefer user/isomeric SMILES | Ranke Johannes | 1 | -0/+7 | |
| In cases that the user specifies an isomeric SMILES, we want to use that with rdkit. If the user does not specify a SMILES, we prefer the isomeric one from PubChem over the canonical one, where stereochemistry is not defined. | |||||
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index : chents | |
| Chemical entities as R objects (also on github) | Johannes Ranke |
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