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aspmx1.migadu.com; dkim=fail ("headers rsa verify failed") header.d=posteo.net header.s=2017 header.b=KEgUo+d1; dmarc=fail reason="SPF not aligned (strict)" header.from=posteo.net (policy=none); spf=pass (aspmx1.migadu.com: domain of "guix-patches-bounces+larch=yhetil.org@gnu.org" designates 209.51.188.17 as permitted sender) smtp.mailfrom="guix-patches-bounces+larch=yhetil.org@gnu.org" X-Migadu-Spam-Score: 8.20 X-Spam: Yes Authentication-Results: aspmx1.migadu.com; dkim=fail ("headers rsa verify failed") header.d=posteo.net header.s=2017 header.b=KEgUo+d1; dmarc=fail reason="SPF not aligned (strict)" header.from=posteo.net (policy=none); spf=pass (aspmx1.migadu.com: domain of "guix-patches-bounces+larch=yhetil.org@gnu.org" designates 209.51.188.17 as permitted sender) smtp.mailfrom="guix-patches-bounces+larch=yhetil.org@gnu.org" X-Migadu-Queue-Id: 487F521F0C X-Spam-Score: 8.20 X-Migadu-Spam: Yes X-Migadu-Scanner: scn0.migadu.com X-TUID: V0SR7CqA429r * gnu/packages/chemistry.scm (coordgenlibs): New variable. --- gnu/packages/chemistry.scm | 28 ++++++++++++++++++++++++++++ 1 file changed, 28 insertions(+) diff --git a/gnu/packages/chemistry.scm b/gnu/packages/chemistry.scm index 0712c44ad9..4da1bc10f1 100644 --- a/gnu/packages/chemistry.scm +++ b/gnu/packages/chemistry.scm @@ -792,3 +792,31 @@ (define-public maeparser (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) + (native-inputs (list boost)) + (inputs (list maeparser)) + (arguments + (list + #:configure-flags + #~(list "-DCOORDGEN_RIGOROUS_BUILD=OFF" + "-DCOORDGEN_USE_MAEPARSER=ON"))) + (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))) -- 2.37.0