From 15780755bd7a02c9aad9c136f58f2e03346e8ab8 Mon Sep 17 00:00:00 2001 From: sfluegel Date: Fri, 28 Aug 2026 17:31:29 +0200 Subject: [PATCH 1/3] bump version --- pyproject.toml | 4 ++-- 1 file changed, 2 insertions(+), 2 deletions(-) diff --git a/pyproject.toml b/pyproject.toml index d27f1a7..8c13c8d 100644 --- a/pyproject.toml +++ b/pyproject.toml @@ -2,12 +2,12 @@ name = "chebai-graph" description = "GNNs for ChEB-AI" readme = "README.md" -version = "1.1.0" +version = "1.2.0" authors = [ { name = "Martin Glauer", email = "martin.glauer@ovgu.de" } ] dependencies = [ - "chebai", + "chebai>=1.4.0", "chebi_utils>=0.4", "descriptastorus", # below packages need to manually installed as mentioned in readme From 7a8fdd0859b45f49bae08ef8c79a683f9c3f49f3 Mon Sep 17 00:00:00 2001 From: sfluegel Date: Tue, 1 Sep 2026 10:49:08 +0200 Subject: [PATCH 2/3] fix method name --- chebai_graph/preprocessing/datasets/chebi.py | 2 +- pyproject.toml | 2 +- 2 files changed, 2 insertions(+), 2 deletions(-) diff --git a/chebai_graph/preprocessing/datasets/chebi.py b/chebai_graph/preprocessing/datasets/chebi.py index 80171a6..14489bc 100644 --- a/chebai_graph/preprocessing/datasets/chebi.py +++ b/chebai_graph/preprocessing/datasets/chebi.py @@ -214,7 +214,7 @@ def _after_setup(self, **kwargs) -> None: self._setup_properties() super()._after_setup(**kwargs) - def _preprocess_smiles_for_pred( + def _preprocess_molecule_for_pred( self, idx, raw_data: str | Chem.Mol, model_hparams: Optional[dict] = None ) -> Optional[dict]: """Preprocess prediction data.""" diff --git a/pyproject.toml b/pyproject.toml index 8c13c8d..0b07660 100644 --- a/pyproject.toml +++ b/pyproject.toml @@ -2,7 +2,7 @@ name = "chebai-graph" description = "GNNs for ChEB-AI" readme = "README.md" -version = "1.2.0" +version = "1.2.1" authors = [ { name = "Martin Glauer", email = "martin.glauer@ovgu.de" } ] From ba65b804d8418b51007117de5e4024c2858fb503 Mon Sep 17 00:00:00 2001 From: sfluegel Date: Tue, 1 Sep 2026 10:58:44 +0200 Subject: [PATCH 3/3] bump version --- pyproject.toml | 2 +- 1 file changed, 1 insertion(+), 1 deletion(-) diff --git a/pyproject.toml b/pyproject.toml index d87e164..f112b4f 100644 --- a/pyproject.toml +++ b/pyproject.toml @@ -2,7 +2,7 @@ name = "chebai-graph" description = "GNNs for ChEB-AI" readme = "README.md" -version = "1.2.1" +version = "1.2.2" authors = [ { name = "Martin Glauer", email = "martin.glauer@ovgu.de" } ]