diff --git a/README.md b/README.md index 18084f5..043d938 100644 --- a/README.md +++ b/README.md @@ -48,8 +48,8 @@ pip install -e . By default, the pip installation only includes dependencies required for making ADMET predictions, either via the command line or via the Python API. To install dependencies required for processing TDC data or plotting TDC results, -run `pip install admet_ai[tdc]`. To install dependencies required for hosting the ADMET-AI web server, -run `pip install admet_ai[web]`. +run `pip install admet-ai[tdc]`. To install dependencies required for hosting the ADMET-AI web server, +run `pip install admet-ai[web]`. If there are version issues with the required packages, create a conda environment with specific working versions of the packages as follows. @@ -99,7 +99,7 @@ properties. ### Web server ADMET predictions can be made using the ADMET-AI web server, as illustrated below. Note: Running the following command -requires additional web dependencies (i.e., `pip install admet_ai[web]`). +requires additional web dependencies (i.e., `pip install admet-ai[web]`). ```bash admet_web diff --git a/requirements.txt b/requirements.txt index 1e91c1e..0e3b362 100644 --- a/requirements.txt +++ b/requirements.txt @@ -7,5 +7,6 @@ openpyxl==3.1.2 pandas==2.1.0 PyTDC==0.4.1 rdkit==2023.3.3 +seaborn==0.13.0 tqdm==4.66.1 typed-argument-parser==1.9.0 diff --git a/setup.py b/setup.py index 1ac54ce..c9478c7 100644 --- a/setup.py +++ b/setup.py @@ -35,14 +35,15 @@ "chemfunc>=1.0.4", "chemprop==1.6.1", "numpy", - "pandas", + "pandas>=2.0.0,<2.2.0", # remove this limit once rdkit implements a fix to PandasTools "rdkit>=2023.3.3", + "seaborn", "tqdm", "typed-argument-parser>=1.9.0", ], extras_require={ - "tdc": ["openpyxl", "PyTDC>=0.4.1", "seaborn"], - "web": ["flask", "gunicorn", "seaborn"], + "tdc": ["openpyxl", "PyTDC>=0.4.1"], + "web": ["flask", "gunicorn"], }, python_requires=">=3.10", classifiers=[