diff options
| author | Ranke Johannes <johannes.ranke@agroscope.admin.ch> | 2024-06-20 14:57:23 +0200 |
|---|---|---|
| committer | Ranke Johannes <johannes.ranke@agroscope.admin.ch> | 2024-06-20 14:57:23 +0200 |
| commit | 81dd5ed73a48ba811304ab9211d501b973eb640c (patch) | |
| tree | 1903f61b5e0f91b7e10acb42e3631d24674ce6e2 /DESCRIPTION | |
| parent | 463787e347b00bf4076027ffbcb69166bcc6646d (diff) | |
Fix rdkit availability, prefer user/isomeric SMILES
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.
Diffstat (limited to 'DESCRIPTION')
| -rw-r--r-- | DESCRIPTION | 2 |
1 files changed, 1 insertions, 1 deletions
diff --git a/DESCRIPTION b/DESCRIPTION index 116d485..1895fb9 100644 --- a/DESCRIPTION +++ b/DESCRIPTION @@ -28,4 +28,4 @@ LazyData: yes Encoding: UTF-8 URL: https://pkgdown.jrwb.de/chents, https://github.com/jranke/chents Roxygen: list(markdown = TRUE, r6 = TRUE) -RoxygenNote: 7.3.1 +RoxygenNote: 7.3.1.9000 |