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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





  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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