From 7b98b21875eff63e102df5721eefa2e454b888e1 Mon Sep 17 00:00:00 2001 From: Alex Morehead Date: Tue, 13 Aug 2024 17:55:56 -0500 Subject: [PATCH] Update pyproject.toml --- pyproject.toml | 2 ++ 1 file changed, 2 insertions(+) diff --git a/pyproject.toml b/pyproject.toml index b26fa57..af2b910 100644 --- a/pyproject.toml +++ b/pyproject.toml @@ -57,10 +57,12 @@ dependencies = [ "meeko", # for molecular docking preparation "numpy", # for numerical operations "pandas>=1.3.5", # for data parsing and analysis + "posebusters==0.2.12", # for protein-ligand structure scoring "plotly", # for plotting "pre-commit", # hooks for applying linters on commit "prody", # for protein data parsing "prolif", # for protein-ligand data parsing + "pypdb", # for PDB data parsing "rdkit>=2023.3.2", # for parsing small molecule data files "rich", # beautiful text formatting in terminal "rootutils", # standardizing the project root setup