From 1e5d1a81ef613554cee8c426d26f75e0bc84271a Mon Sep 17 00:00:00 2001
From: Kyle Swanson <swansonk.14@gmail.com>
Date: Wed, 8 May 2024 22:23:44 -0700
Subject: [PATCH] Fixing dependencies

---
 README.md        | 6 +++---
 requirements.txt | 1 +
 setup.py         | 7 ++++---
 3 files changed, 8 insertions(+), 6 deletions(-)

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=[