From 9db43c047a950031496f91aab86e1c7bba849378 Mon Sep 17 00:00:00 2001 From: Irfan Alibay Date: Fri, 12 Jun 2026 08:35:44 +0100 Subject: [PATCH 1/2] [DNM] Deprecate DBMolecules Added deprecation warnings for DBMolecules class. --- src/lomap/dbmol.py | 9 ++++++++- 1 file changed, 8 insertions(+), 1 deletion(-) diff --git a/src/lomap/dbmol.py b/src/lomap/dbmol.py index 4409545..e56d569 100644 --- a/src/lomap/dbmol.py +++ b/src/lomap/dbmol.py @@ -206,6 +206,13 @@ def __init__( When using 'threed' option, if to translate the two molecules to superimpose before checking real space alignment, default True """ + warnings.warn( + "The DBMolecules class and related API is deprecated and will be removed in the next major release. " + "Please let us know if keeping this functionality is important to you, " + "see https://github.com/OpenFreeEnergy/Lomap/issues/149 for more details.", + category=DeprecationWarning, + ) + # Set the Logging if verbose == "off": logging.basicConfig(format="%(message)s", level=logging.CRITICAL) @@ -1154,7 +1161,7 @@ def startup(): # Emit user-facing warning that the CLI is deprecated and will be removed warnings.warn( "The dbmol CLI is deprecated and will be removed in the next major release. " - "Please let us know if you keeping this CLI entry point is important to you, " + "Please let us know if keeping this CLI entry point is important to you, " "see https://github.com/OpenFreeEnergy/Lomap/issues/138 for more details.", category=DeprecationWarning, ) From 1d480219a6acd6c7ead7eb812fb09fa2e5059f25 Mon Sep 17 00:00:00 2001 From: IAlibay Date: Fri, 12 Jun 2026 08:38:51 +0100 Subject: [PATCH 2/2] Add a news item --- news/deprecate_dbmolecules.rst | 24 ++++++++++++++++++++++++ 1 file changed, 24 insertions(+) create mode 100644 news/deprecate_dbmolecules.rst diff --git a/news/deprecate_dbmolecules.rst b/news/deprecate_dbmolecules.rst new file mode 100644 index 0000000..61b6c7a --- /dev/null +++ b/news/deprecate_dbmolecules.rst @@ -0,0 +1,24 @@ +**Added:** + +* + +**Changed:** + +* + +**Deprecated:** + +* The DBMolecules class is deprecated and will be removed in the next major + release. See issue #149 for more details. + +**Removed:** + +* + +**Fixed:** + +* + +**Security:** + +*