From: David Elsing <david.elsing@posteo.net>
To: 58261@debbugs.gnu.org
Cc: David Elsing <david.elsing@posteo.net>
Subject: [bug#58261] [PATCH v3 10/15] gnu: Add maeparser.
Date: Thu, 13 Oct 2022 21:04:19 +0000 [thread overview]
Message-ID: <20221013210424.993-11-david.elsing@posteo.net> (raw)
In-Reply-To: <20221007152148.32591-1-david.elsing@posteo.net>
* 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 a9868ed64d..0712c44ad9 100644
--- a/gnu/packages/chemistry.scm
+++ b/gnu/packages/chemistry.scm
@@ -771,3 +771,24 @@ (define-public freesasa
can 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
next prev parent reply other threads:[~2022-10-13 21:07 UTC|newest]
Thread overview: 87+ messages / expand[flat|nested] mbox.gz Atom feed top
2022-10-02 22:55 [bug#58261] [PATCH 00/11] Add rdkit David Elsing
2022-10-03 0:19 ` [bug#58261] [PATCH 01/11] gnu: Add fast-float David Elsing
2022-10-04 6:57 ` Liliana Marie Prikler via Guix-patches via
2022-10-07 15:08 ` David Elsing
2022-10-03 0:19 ` [bug#58261] [PATCH 02/11] gnu: Add pocketfft David Elsing
2022-10-04 7:09 ` Liliana Marie Prikler
2022-10-07 15:10 ` David Elsing
2022-10-03 0:19 ` [bug#58261] [PATCH 03/11] gnu: Add sajson David Elsing
2022-10-04 7:22 ` Liliana Marie Prikler
2022-10-07 15:10 ` David Elsing
2022-10-03 0:19 ` [bug#58261] [PATCH 04/11] gnu: Add tinydir David Elsing
2022-10-04 7:27 ` Liliana Marie Prikler
2022-10-07 15:11 ` David Elsing
2022-10-07 15:13 ` Liliana Marie Prikler
2022-10-03 0:19 ` [bug#58261] [PATCH 05/11] gnu: Add optionparser David Elsing
2022-10-04 7:42 ` Liliana Marie Prikler
2022-10-07 15:11 ` David Elsing
2022-10-03 0:19 ` [bug#58261] [PATCH 06/11] gnu: Add gemmi David Elsing
2022-10-04 7:49 ` Liliana Marie Prikler
2022-10-07 15:11 ` David Elsing
2022-10-07 15:17 ` Liliana Marie Prikler
2022-10-03 0:19 ` [bug#58261] [PATCH 07/11] gnu: Add freesasa David Elsing
2022-10-04 8:02 ` Liliana Marie Prikler
2022-10-07 15:12 ` David Elsing
2022-10-07 15:19 ` Liliana Marie Prikler
2022-10-03 0:19 ` [bug#58261] [PATCH 08/11] gnu: Add maeparser David Elsing
2022-10-03 0:19 ` [bug#58261] [PATCH 09/11] gnu: Add coordgenlibs David Elsing
2022-10-03 0:19 ` [bug#58261] [PATCH 10/11] gnu: Add yaehmop-tightbind David Elsing
2022-10-04 7:54 ` Liliana Marie Prikler
2022-10-07 15:12 ` David Elsing
2022-10-07 15:25 ` Liliana Marie Prikler
2022-10-03 0:19 ` [bug#58261] [PATCH 11/11] gnu: Add rdkit David Elsing
2022-10-04 8:13 ` Liliana Marie Prikler
2022-10-07 15:12 ` David Elsing
2022-10-07 15:29 ` Liliana Marie Prikler
2022-10-07 15:21 ` [bug#58261] [PATCH v2 00/13] Add rdkit v2 David Elsing
2022-10-09 10:02 ` Liliana Marie Prikler
2022-10-13 20:58 ` David Elsing
2022-10-13 21:04 ` [bug#58261] [PATCH v3 00/15] Add rdkit v3 David Elsing
2022-10-15 14:37 ` bug#58261: " Liliana Marie Prikler
2022-10-17 9:55 ` [bug#58261] " David Elsing
2022-10-13 21:04 ` [bug#58261] [PATCH v3 01/15] gnu: Add fast-float David Elsing
2022-10-13 21:04 ` [bug#58261] [PATCH v3 02/15] gnu: Add pocketfft-cpp David Elsing
2022-10-13 21:04 ` [bug#58261] [PATCH v3 03/15] gnu: Add sajson David Elsing
2022-10-13 21:04 ` [bug#58261] [PATCH v3 04/15] gnu: Add cbehave David Elsing
2022-10-13 21:04 ` [bug#58261] [PATCH v3 05/15] gnu: Add tinydir David Elsing
2022-10-13 21:04 ` [bug#58261] [PATCH v3 06/15] gnu: Add optionparser David Elsing
2022-10-13 21:04 ` [bug#58261] [PATCH v3 07/15] gnu: Add sajson-for-gemmi David Elsing
2022-10-13 21:04 ` [bug#58261] [PATCH v3 08/15] gnu: Add gemmi David Elsing
2022-10-13 21:04 ` [bug#58261] [PATCH v3 09/15] gnu: Add freesasa David Elsing
2022-10-13 21:04 ` David Elsing [this message]
2022-10-13 21:04 ` [bug#58261] [PATCH v3 11/15] gnu: Add coordgenlibs David Elsing
2022-10-13 21:04 ` [bug#58261] [PATCH v3 12/15] gnu: Add yaehmop David Elsing
2022-10-13 21:04 ` [bug#58261] [PATCH v3 13/15] gnu: Add avalon-toolkit David Elsing
2022-10-13 21:04 ` [bug#58261] [PATCH v3 14/15] gnu: Add ringdecomposerlib David Elsing
2022-10-13 21:04 ` [bug#58261] [PATCH v3 15/15] gnu: Add rdkit David Elsing
2022-10-07 15:21 ` [bug#58261] [PATCH v2 01/13] gnu: Add fast-float David Elsing
2022-10-09 10:04 ` Liliana Marie Prikler
2022-10-07 15:21 ` [bug#58261] [PATCH v2 02/13] gnu: Add pocketfft David Elsing
2022-10-09 11:42 ` Liliana Marie Prikler
2022-10-07 15:21 ` [bug#58261] [PATCH v2 03/13] gnu: Add sajson David Elsing
2022-10-09 11:46 ` Liliana Marie Prikler
2022-10-13 20:59 ` David Elsing
2022-10-14 21:30 ` Liliana Marie Prikler
2022-10-07 15:21 ` [bug#58261] [PATCH v2 04/13] gnu: Add tinydir David Elsing
2022-10-09 11:48 ` Liliana Marie Prikler
2022-10-07 15:21 ` [bug#58261] [PATCH v2 05/13] gnu: Add optionparser David Elsing
2022-10-07 15:21 ` [bug#58261] [PATCH v2 06/13] gnu: Add gemmi David Elsing
2022-10-09 11:54 ` Liliana Marie Prikler
2022-10-13 21:00 ` David Elsing
2022-10-14 21:32 ` Liliana Marie Prikler
2022-10-07 15:21 ` [bug#58261] [PATCH v2 07/13] gnu: Add freesasa David Elsing
2022-10-07 15:21 ` [bug#58261] [PATCH v2 08/13] gnu: Add maeparser David Elsing
2022-10-07 15:21 ` [bug#58261] [PATCH v2 09/13] gnu: Add coordgenlibs David Elsing
2022-10-09 11:56 ` Liliana Marie Prikler
2022-10-13 21:00 ` David Elsing
2022-10-07 15:21 ` [bug#58261] [PATCH v2 10/13] gnu: Add yaehmop-tightbind David Elsing
2022-10-09 12:02 ` Liliana Marie Prikler
2022-10-13 21:00 ` David Elsing
2022-10-14 21:33 ` Liliana Marie Prikler
2022-10-07 15:21 ` [bug#58261] [PATCH v2 11/13] gnu: Add avalontoolkit David Elsing
2022-10-09 12:06 ` Liliana Marie Prikler
2022-10-13 21:01 ` David Elsing
2022-10-07 15:22 ` [bug#58261] [PATCH v2 12/13] gnu: Add ringdecomposerlib David Elsing
2022-10-07 15:22 ` [bug#58261] [PATCH v2 13/13] gnu: Add rdkit David Elsing
2022-10-09 12:12 ` Liliana Marie Prikler
2022-10-13 21:01 ` David Elsing
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