diff options
Diffstat (limited to 'gnu/packages/chemistry.scm')
| -rw-r--r-- | gnu/packages/chemistry.scm | 15 |
1 files changed, 11 insertions, 4 deletions
diff --git a/gnu/packages/chemistry.scm b/gnu/packages/chemistry.scm index 98141737ac..bd27bfad7a 100644 --- a/gnu/packages/chemistry.scm +++ b/gnu/packages/chemistry.scm @@ -1073,7 +1073,7 @@ other ring topology descriptions.") (define-public rdkit (package (name "rdkit") - (version "2022.03.5") + (version "2023.09.4") (source (origin (method git-fetch) (uri (git-reference @@ -1084,7 +1084,7 @@ other ring topology descriptions.") (file-name (git-file-name name version)) (sha256 (base32 - "19idgilabh04cbr1qj6zgrgsfjm248mmfz6fsr0smrd68d0xnml9")) + "1lgcgijlzzwpfxndsdlx13npdfk7hcii11zg25cvpmzhbpn6vyn8")) (patches (search-patches "rdkit-unbundle-external-dependencies.patch")) (modules '((guix build utils))) @@ -1183,7 +1183,10 @@ other ring topology descriptions.") "substructLibraryTest" "pyFeatures" "pythonTestDirML" "pythonTestDirChem" ;; Catching Python exception fails - "pyRanker") "|") + "pyRanker" + ;; Flaky test depending on floating point rounding + "testConrec" + ) "|") ")"))))))))) (inputs (list avalon-toolkit @@ -1200,7 +1203,7 @@ other ring topology descriptions.") (native-inputs (list bison boost - catch2 + catch2-3 eigen flex freesasa @@ -1214,4 +1217,8 @@ other ring topology descriptions.") (description "RDKit is a C++ and Python library for cheminformatics, which includes (among other things) the analysis and modification of molecules in 2D and 3D and descriptor generation for machine learning.") + ;; For 32 bit systems, there is a bug in Boost.Python: + ;; https://github.com/boostorg/python/issues/312. Additionally, several + ;; other test fail. + (supported-systems %64bit-supported-systems) (license license:bsd-3))) |