molsketch: fix openbabel interface

This commit is contained in:
Phillip Seeber 2024-02-14 11:22:49 +01:00
parent 06a5108a6c
commit c8a261e870
2 changed files with 16 additions and 0 deletions

View File

@ -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 \

View File

@ -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;