From b490fc897b49e97f92fe55cb4a2663b73161a46a Mon Sep 17 00:00:00 2001 From: planemo-autoupdate Date: Mon, 2 Dec 2024 04:14:41 +0000 Subject: [PATCH] Updating chemicaltoolbox/rdkit from version 2020.03.4 to 2024.09.3 --- chemicaltoolbox/rdkit/enumerate_charges.xml | 2 +- chemicaltoolbox/rdkit/rdconf.xml | 2 +- chemicaltoolbox/rdkit/rdkit_descriptors.xml | 4 ++-- chemicaltoolbox/rdkit/sdf_to_tab.xml | 2 +- 4 files changed, 5 insertions(+), 5 deletions(-) diff --git a/chemicaltoolbox/rdkit/enumerate_charges.xml b/chemicaltoolbox/rdkit/enumerate_charges.xml index bd78697ce4..52dd8a30a2 100644 --- a/chemicaltoolbox/rdkit/enumerate_charges.xml +++ b/chemicaltoolbox/rdkit/enumerate_charges.xml @@ -1,7 +1,7 @@ calculated with Dimorphite DL and RDKit - 2020.03.4 + 2024.09.3 0 diff --git a/chemicaltoolbox/rdkit/rdconf.xml b/chemicaltoolbox/rdkit/rdconf.xml index 730b8ecf3f..2a3cf1e0eb 100644 --- a/chemicaltoolbox/rdkit/rdconf.xml +++ b/chemicaltoolbox/rdkit/rdconf.xml @@ -1,7 +1,7 @@ using RDKit - 2020.03.4 + 2024.09.3 0 diff --git a/chemicaltoolbox/rdkit/rdkit_descriptors.xml b/chemicaltoolbox/rdkit/rdkit_descriptors.xml index 973a0b0ff0..c41dbe4e2b 100644 --- a/chemicaltoolbox/rdkit/rdkit_descriptors.xml +++ b/chemicaltoolbox/rdkit/rdkit_descriptors.xml @@ -1,8 +1,8 @@ calculated with RDKit - 2020.03.4 - 1 + 2024.09.3 + 0 diff --git a/chemicaltoolbox/rdkit/sdf_to_tab.xml b/chemicaltoolbox/rdkit/sdf_to_tab.xml index b5ad1cfa67..22f21855fd 100644 --- a/chemicaltoolbox/rdkit/sdf_to_tab.xml +++ b/chemicaltoolbox/rdkit/sdf_to_tab.xml @@ -1,6 +1,6 @@ - 2020.03.4 + 2024.09.3 0 into a tabular file using RDKit