chore: Update requirements.txt with additional dependencies and versions

cch1999 · Aug 21, 2024 · b60788f · b60788f
1 parent be642de
commit b60788f
Show file tree

Hide file tree

Showing 2 changed files with 7 additions and 7 deletions.
diff --git a/requirements.txt b/requirements.txt
@@ -1,9 +1,9 @@
 # Cheminformatics
-rdkit
-prolif
-datamol
-hydride
-biopython
+rdkit 
+prolif # For working with protein-ligand interactions
+datamol # For working with molecules
+hydride # For adding hydrogens to molecules
+biopython # For fixing broken PDBs
 
 # Data
 pandas==2.0.0

diff --git a/setup.py b/setup.py
@@ -6,8 +6,8 @@
 
 setup(
     name="posecheck",
-    version="1.1",
-    description="A library for pose estimation benchmarks",
+    version="1.3",
+    description="A library for pose quality benchmarks",
     author="Charles Harris",
     author_email="[email protected]",
     packages=find_packages(include=["posecheck",