diff --git a/chemicaltoolbox/rdkit/enumerate_charges.xml b/chemicaltoolbox/rdkit/enumerate_charges.xml index bd78697ce4..e05508d42b 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 + 2024.09.2 0 diff --git a/chemicaltoolbox/rdkit/rdconf.xml b/chemicaltoolbox/rdkit/rdconf.xml index 730b8ecf3f..c8ce04f924 100644 --- a/chemicaltoolbox/rdkit/rdconf.xml +++ b/chemicaltoolbox/rdkit/rdconf.xml @@ -1,7 +1,7 @@ using RDKit - 2020.03.4 + 2024.09.2 0 diff --git a/chemicaltoolbox/rdkit/rdkit_descriptors.xml b/chemicaltoolbox/rdkit/rdkit_descriptors.xml index 973a0b0ff0..062ff4bd74 100644 --- a/chemicaltoolbox/rdkit/rdkit_descriptors.xml +++ b/chemicaltoolbox/rdkit/rdkit_descriptors.xml @@ -1,8 +1,8 @@ calculated with RDKit - 2020.03.4 - 1 + 2024.09.2 + 0 diff --git a/chemicaltoolbox/rdkit/sdf_to_tab.xml b/chemicaltoolbox/rdkit/sdf_to_tab.xml index b5ad1cfa67..dffd860a47 100644 --- a/chemicaltoolbox/rdkit/sdf_to_tab.xml +++ b/chemicaltoolbox/rdkit/sdf_to_tab.xml @@ -1,6 +1,6 @@ - 2020.03.4 + 2024.09.2 0 into a tabular file using RDKit