From c8a261e87041b716584b0b31fe777cd89f5910e9 Mon Sep 17 00:00:00 2001
From: Phillip Seeber <phillip.seeber@uni-jena.de>
Date: Wed, 14 Feb 2024 11:22:49 +0100
Subject: molsketch: fix openbabel interface

---
 pkgs/applications/editors/molsketch/default.nix     |  4 ++++
 pkgs/applications/editors/molsketch/openbabel.patch | 12 ++++++++++++
 2 files changed, 16 insertions(+)
 create mode 100644 pkgs/applications/editors/molsketch/openbabel.patch

(limited to 'pkgs/applications/editors/molsketch')

diff --git a/pkgs/applications/editors/molsketch/default.nix b/pkgs/applications/editors/molsketch/default.nix
index 6a656114ff5f7..8fbf5363a00dc 100644
--- a/pkgs/applications/editors/molsketch/default.nix
+++ b/pkgs/applications/editors/molsketch/default.nix
@@ -19,6 +19,10 @@ mkDerivation rec {
     hash = "sha256-Mpx4fHktxqBAkmdwqg2pXvEgvvGUQPbgqxKwXKjhJuQ=";
   };
 
+  patches = [
+    ./openbabel.patch
+  ];
+
   # uses C++17 APIs like std::transform_reduce
   postPatch = ''
     substituteInPlace molsketch/CMakeLists.txt \
diff --git a/pkgs/applications/editors/molsketch/openbabel.patch b/pkgs/applications/editors/molsketch/openbabel.patch
new file mode 100644
index 0000000000000..80786bbab4dda
--- /dev/null
+++ b/pkgs/applications/editors/molsketch/openbabel.patch
@@ -0,0 +1,12 @@
+diff --git a/obabeliface/obabeliface.cpp b/obabeliface/obabeliface.cpp
+index 98a9020..a168803 100644
+--- a/obabeliface/obabeliface.cpp
++++ b/obabeliface/obabeliface.cpp
+@@ -196,6 +196,7 @@ namespace Molsketch
+ 
+   // TODO should be const, but OpenBabel iterator methods do not support const
+   bool hasCoordinates(OpenBabel::OBMol &molecule) {
++    using namespace OpenBabel;
+     FOR_ATOMS_OF_MOL(obatom, molecule) {
+       if (obatom->GetVector() != OpenBabel::VZero)
+         return true;
-- 
cgit 1.4.1