From b0566de0876a18be54e50833c8220c62f1e7bde0 Mon Sep 17 00:00:00 2001 From: tjkessler Date: Thu, 13 Feb 2025 14:38:26 -0500 Subject: [PATCH 1/2] Fix import for rdkit Chem module --- graphchem/preprocessing/features.py | 3 ++- 1 file changed, 2 insertions(+), 1 deletion(-) diff --git a/graphchem/preprocessing/features.py b/graphchem/preprocessing/features.py index 08c9f59..fd86056 100644 --- a/graphchem/preprocessing/features.py +++ b/graphchem/preprocessing/features.py @@ -3,6 +3,7 @@ import numpy as np import rdkit +from rdkit import Chem import torch @@ -221,7 +222,7 @@ def __init__(self, smiles: List[str]): ValueError If any provided SMILES string cannot be parsed by RDKit. """ - mols = [rdkit.Chem.MolFromSmiles(smi) for smi in smiles] + mols = [Chem.MolFromSmiles(smi) for smi in smiles] for idx, mol in enumerate(mols): if mol is None: raise ValueError(f"Unable to parse SMILES: {smiles[idx]}") From 7b073e5e73512913267d279b510741b3ef556f65 Mon Sep 17 00:00:00 2001 From: tjkessler Date: Thu, 13 Feb 2025 14:38:49 -0500 Subject: [PATCH 2/2] Version bump: 2.3.2 -> 2.3.3 --- pyproject.toml | 2 +- 1 file changed, 1 insertion(+), 1 deletion(-) diff --git a/pyproject.toml b/pyproject.toml index a74e929..b341f60 100644 --- a/pyproject.toml +++ b/pyproject.toml @@ -7,7 +7,7 @@ include-package-data = true [project] name = "graphchem" -version = "2.3.2" +version = "2.3.3" authors = [ { name="Travis Kessler", email="travis.j.kessler@gmail.com" }, ]