GNU bug report logs - #58261
[PATCH 00/11] Add rdkit.

Previous Next

Full log

Message #29 received at 58261 <at> debbugs.gnu.org (full text, mbox):

From: David Elsing <david.elsing <at> posteo.net>
To: 58261 <at> debbugs.gnu.org
Cc: David Elsing <david.elsing <at> posteo.net>
Subject: [PATCH 09/11] gnu: Add coordgenlibs.
Date: Mon,  3 Oct 2022 00:19:54 +0000

* gnu/packages/chemistry.scm (coordgenlibs): New variable.
---
 gnu/packages/chemistry.scm | 27 +++++++++++++++++++++++++++
 1 file changed, 27 insertions(+)

diff --git a/gnu/packages/chemistry.scm b/gnu/packages/chemistry.scm
index 4d8ce66230..cc26aa329a 100644
--- a/gnu/packages/chemistry.scm
+++ b/gnu/packages/chemistry.scm
@@ -790,3 +790,30 @@ (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 coordinate generation")
+    (description "@code{coordgenlibs} contains algorithms to generate 2D
+coordinates.  It has an emphasis on quality rather than speed.")
+    (license license:bsd-3)))
-- 
2.37.0

Previous Next

GNU bug tracking system
Copyright (C) 1999 Darren O. Benham, 1997,2003 nCipher Corporation Ltd, 1994-97 Ian Jackson.