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[bug#58261,v3,11/15] gnu: Add coordgenlibs.

Message ID 20221013210424.993-12-david.elsing@posteo.net
State Accepted
Headers show
Series Add rdkit v2. | expand

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Commit Message

David Elsing Oct. 13, 2022, 9:04 p.m. UTC 
* gnu/packages/chemistry.scm (coordgenlibs): New variable.
---
 gnu/packages/chemistry.scm | 28 ++++++++++++++++++++++++++++
 1 file changed, 28 insertions(+)
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Patch

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)))