| Age | Commit message (Collapse) | Author | Files | Lines | |
|---|---|---|---|---|---|
| 2024-08-05 | Set identifiers to NA if not initialized, add NEWS | Ranke Johannes | 6 | -1/+1 | |
| 2024-06-20 | Fix rdkit availability, prefer user/isomeric SMILES | Ranke Johannes | 155 | -0/+413 | |
| 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. | |||||
 |
index : chents | |
| Chemical entities as R objects (also on github) | Johannes Ranke |
| aboutsummaryrefslogtreecommitdiff |