add pdbs

HySonLab · Mar 18, 2024 · 0daf179 · 0daf179
1 parent be87948
commit 0daf179
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Showing 21 changed files with 75,494 additions and 3 deletions.
diff --git a/generate_with_specific_target.py b/generate_with_specific_target.py
@@ -86,8 +86,8 @@ def remove_files(folder_path):
 
 num_mols = args.num_mols
 
-root_dir = "/home/khangnn4/reinforced-genetic-algorithm/pdb"
-protein_files = os.listdir("/home/khangnn4/reinforced-genetic-algorithm/pdb")
+root_dir = "./pdb"
+protein_files = os.listdir("./pdb")
 protein_pdbs = list(filter(lambda x: ".pdb" in x and ".pdbqt" not in x, protein_files))
 receptor_files = list(filter(lambda x: "pdbqt" in x, protein_files))
 
@@ -202,4 +202,4 @@ def remove_files(folder_path):
 df = pd.DataFrame(df_items, columns = ["index", "Smiles", "SA", "QED", "Binding Score"])
 df.to_csv(f"{folder_name}/scores.csv", index = False)
 print("Target name", target_name)
-print(df.head(10))
+print(df.head(10))
diff --git a/pdb/1iep.pdb b/pdb/1iep.pdb
diff --git a/pdb/1iep.pdbqt b/pdb/1iep.pdbqt
diff --git a/pdb/2rgp.pdb b/pdb/2rgp.pdb
diff --git a/pdb/2rgp.pdbqt b/pdb/2rgp.pdbqt
diff --git a/pdb/3eml.pdb b/pdb/3eml.pdb
diff --git a/pdb/3eml.pdbqt b/pdb/3eml.pdbqt
diff --git a/pdb/3ny8.pdb b/pdb/3ny8.pdb
diff --git a/pdb/3ny8.pdbqt b/pdb/3ny8.pdbqt
diff --git a/pdb/3pbl.pdb b/pdb/3pbl.pdb
diff --git a/pdb/3pbl.pdbqt b/pdb/3pbl.pdbqt
diff --git a/pdb/4r6e.pdb b/pdb/4r6e.pdb
diff --git a/pdb/4r6e.pdbqt b/pdb/4r6e.pdbqt
diff --git a/pdb/4rlu.pdb b/pdb/4rlu.pdb
diff --git a/pdb/4rlu.pdbqt b/pdb/4rlu.pdbqt
diff --git a/pdb/4unn.pdb b/pdb/4unn.pdb
diff --git a/pdb/4unn.pdbqt b/pdb/4unn.pdbqt
diff --git a/pdb/5mo4.pdb b/pdb/5mo4.pdb
diff --git a/pdb/5mo4.pdbqt b/pdb/5mo4.pdbqt
diff --git a/pdb/7l11.pdb b/pdb/7l11.pdb
diff --git a/pdb/7l11.pdbqt b/pdb/7l11.pdbqt