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| -rw-r--r-- | gnu/packages/bioinformatics.scm | 32 |
1 files changed, 32 insertions, 0 deletions
diff --git a/gnu/packages/bioinformatics.scm b/gnu/packages/bioinformatics.scm index 4db6987763..554df0b42f 100644 --- a/gnu/packages/bioinformatics.scm +++ b/gnu/packages/bioinformatics.scm @@ -2244,6 +2244,38 @@ parallel. It uses Python's native multiprocessing framework to apply a user defined rule on an input file.") (license license:gpl3))) +(define-public python-pdbfixer + (package + (name "python-pdbfixer") + (version "1.9") + (source + (origin + (method git-fetch) + (uri (git-reference + (url "https://github.com/openmm/pdbfixer") + (commit version))) + (file-name (git-file-name name version)) + (sha256 + (base32 "1zjhb19q5dclkwvzh8n29p31n1vzkhlmmzwqllimi89jsis1cx35")))) + (build-system pyproject-build-system) + (arguments + (list + #:test-flags + '(list "-k" + ;; These tests fail because they require internet access. + (string-append "not test_build_and_simulate.py" + " and not test_cli.py" + " and not test_mutate.py")))) + (propagated-inputs (list openmm python-numpy)) + (native-inputs (list python-pytest)) + (home-page "https://github.com/openmm/pdbfixer") + (synopsis "Application for fixing problems in Protein Data Bank") + (description + "PDBFixer is designed to rectify issues in Protein Data Bank files. +Its intuitive interface simplifies the process of resolving problems +encountered in PDB files prior to simulation tasks.") + (license license:expat))) + (define-public python-peaks2utr (package (name "python-peaks2utr") |