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| -rw-r--r-- | gnu/packages/chemistry.scm | 27 |
1 files changed, 27 insertions, 0 deletions
diff --git a/gnu/packages/chemistry.scm b/gnu/packages/chemistry.scm index 8ccf2ccf4b..d005be5310 100644 --- a/gnu/packages/chemistry.scm +++ b/gnu/packages/chemistry.scm @@ -771,3 +771,30 @@ of the algorithms, the calculations give identical results.") (synopsis "Maestro file parser") (description "maeparser is a parser for Schrodinger Maestro files.") (license license:expat))) + +(define-public coordgenlibs + (package + (name "coordgenlibs") + (version "3.0.1") + (source (origin + (method git-fetch) + (uri (git-reference + (url "https://github.com/schrodinger/coordgenlibs/") + (commit (string-append "v" version)))) + (file-name (git-file-name name version)) + (sha256 + (base32 + "0d09x3v38i9y184bml020bq7xizdrdwng38qmdxlplzfhqkjdidv")))) + (build-system cmake-build-system) + (arguments + (list + #:configure-flags + #~(list "-DCOORDGEN_RIGOROUS_BUILD=OFF" + "-DCOORDGEN_USE_MAEPARSER=ON"))) + (inputs (list boost maeparser)) + (home-page "https://github.com/schrodinger/coordgenlibs/") + (synopsis "2D molecule coordinate generation") + (description "@code{coordgenlibs} contains algorithms to generate 2D +coordinates of molecules including macrocycles and metal complexes. It has an +emphasis on quality rather than speed.") + (license license:bsd-3))) |