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[bug#58261,08/11] gnu: Add maeparser.

Message ID 644d206b9fb0fd074422626f85bfc9f1de8edc70.1664725832.git.david.elsing@posteo.net
State Accepted
Headers show
Series Add rdkit. | expand

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Commit Message

David Elsing Oct. 3, 2022, 12:19 a.m. UTC 
* gnu/packages/chemistry.scm (maeparser): New variable.
---
 gnu/packages/chemistry.scm | 21 +++++++++++++++++++++
 1 file changed, 21 insertions(+)
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Patch

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)))