| Age | Commit message (Collapse) | Author | Files | Lines | |
|---|---|---|---|---|---|
| 11 days | Improve messages and README | Ranke Johannes | 43 | -27/+27 | |
| Use README.rmd in order to be able to include demo code and output in the README. | |||||
| 2024-08-05 | Set identifiers to NA if not initialized, add NEWS | Ranke Johannes | 26 | -1/+10236 | |
| 2024-06-20 | Fix rdkit availability, prefer user/isomeric SMILES | Ranke Johannes | 156 | -2/+415 | |
| 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. | |||||
| 2023-11-12 | Update to bootstrap 5 | Johannes Ranke | 68 | -0/+10934 | |
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index : chents | |
| Chemical entities as R objects (also on github) | Johannes Ranke |
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