cleanup, set version

Author: sfluegel05

README.md

@@ -12,6 +12,9 @@ cd python-chebifier
 pip install -e .
 ```
 
+Some dependencies of `chebai-graph` cannot be installed automatically. If you want to use Graph Neural Networks, follow
+the instructions in the [chebai-graph repository](https://github.com/ChEB-AI/python-chebai-graph).
+
 ## Usage
 
 ### Command Line Interface

chebifier/cli.py

@@ -3,7 +3,6 @@
 
 import click
 import yaml
-import sys
 from chebifier.ensemble.base_ensemble import BaseEnsemble
 from chebifier.ensemble.weighted_majority_ensemble import WMVwithPPVNPVEnsemble, WMVwithF1Ensemble
 

chebifier/ensemble/base_ensemble.py

@@ -4,7 +4,6 @@
 import tqdm
 from chebai.preprocessing.datasets.chebi import ChEBIOver50
 from chebai.result.analyse_sem import PredictionSmoother
-from rdkit import Chem
 
 from chebifier.prediction_models.base_predictor import BasePredictor
 from chebifier.prediction_models.chemlog_predictor import ChemLogPredictor

pyproject.toml

@@ -4,7 +4,7 @@ build-backend = "setuptools.build_meta"
 
 [project]
 name = "chebifier"
-version = "0.1.0"
+version = "1.0.0"
 description = "An AI ensemble model for predicting chemical classes"
 readme = "README.md"
 requires-python = ">=3.9"
@@ -23,6 +23,8 @@ dependencies = [
     "torch",
     "tqdm",
     "rdkit",
+    "chebai>=1.0.1",
+    "chebai_graph @ git+https://github.com/ChEB-AI/python-chebai-graph.git"
 ]
 
 [project.scripts]