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aspmx1.migadu.com; dkim=fail ("headers rsa verify failed") header.d=posteo.net header.s=2017 header.b=pSPaL+JK; 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: 7.45 Authentication-Results: aspmx1.migadu.com; dkim=fail ("headers rsa verify failed") header.d=posteo.net header.s=2017 header.b=pSPaL+JK; 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: A0DB3138B9 X-Spam-Score: 7.45 X-Migadu-Scanner: scn1.migadu.com X-TUID: kQ1b2X1muUxw * gnu/packages/chemistry.scm (maeparser): New variable. --- gnu/packages/chemistry.scm | 21 +++++++++++++++++++++ 1 file changed, 21 insertions(+) diff --git a/gnu/packages/chemistry.scm b/gnu/packages/chemistry.scm index 223a27a20d..4d8ce66230 100644 --- a/gnu/packages/chemistry.scm +++ b/gnu/packages/chemistry.scm @@ -769,3 +769,24 @@ (define-public freesasa be parameterized to arbitrary precision, and for high resolution versions of the algorithms, the calculations give identical results.") (license license:expat))) + +(define-public maeparser + (package + (name "maeparser") + (version "1.3.0") + (source (origin + (method git-fetch) + (uri (git-reference + (url "https://github.com/schrodinger/maeparser") + (commit (string-append "v" version)))) + (file-name (git-file-name name version)) + (sha256 + (base32 + "1yv4y5hn49fhylziigsg922bb244lb57p69r7vg9q899zd3l5b7l")))) + (build-system cmake-build-system) + (native-inputs (list boost)) + (inputs (list zlib)) + (home-page "https://github.com/schrodinger/maeparser") + (synopsis "Maestro file parser") + (description "maeparser is a parser for Schrodinger Maestro files.") + (license license:expat))) -- 2.37.0