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diff --git a/var/spack/repos/builtin/packages/libmolgrid/package.py b/var/spack/repos/builtin/packages/libmolgrid/package.py
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+# Copyright 2013-2023 Lawrence Livermore National Security, LLC and other
+# Spack Project Developers. See the top-level COPYRIGHT file for details.
+#
+# SPDX-License-Identifier: (Apache-2.0 OR MIT)
+
+import os
+
+from spack.package import *
+
+
+class Libmolgrid(CMakePackage):
+    """libmolgrid is a library to generate tensors from molecular data, with properties
+    that make its output particularly suited to machine learning."""
+
+    homepage = "https://gnina.github.io/libmolgrid/"
+    url = "https://github.com/gnina/libmolgrid/archive/refs/tags/v0.5.2.tar.gz"
+
+    maintainers("RMeli")
+
+    version("0.5.3", sha256="a9f7a62cdeb516bc62a06b324cdd33b095a787df175c6166d74a8d30b6916abb")
+    version("0.5.2", sha256="e732d13a96c2f374d57a73999119bef700172d392c195c751214aa6ac6680c3a")
+
+    depends_on("zlib")
+    depends_on("boost +regex +test +program_options +system +filesystem +iostreams +python")
+    depends_on("openbabel@3:~gui~cairo")
+    depends_on("cuda@11")
+
+    depends_on("python")
+    depends_on("py-numpy")
+    depends_on("py-pytest")
+
+    def cmake_args(self):
+        ob_incl = os.path.join(self.spec["openbabel"].prefix.include, "openbabel3")
+        ob_libs = self.spec["openbabel"].libs.joined(";")
+
+        args = [
+            "-DOPENBABEL3_INCLUDE_DIR=" + ob_incl,
+            "-DOPENBABEL3_LIBRARIES=" + ob_libs,
+        ]
+        return args