add dependencies to setup.py install_requires=

meeko/analysis/fingerprint_interactions.py

@@ -7,7 +7,12 @@
 import os
 
 import numpy as np
-import pandas as pd
+try:
+    import pandas as pd
+    _got_pandas = True
+except ImportError as error:
+    _got_pandas = False
+    _pandas_import_error = error
 
 from .interactions import Hydrophobic, Reactive, Metal
 from .interactions import HBDonor, HBAcceptor, WaterDonor, WaterAcceptor
@@ -89,6 +94,10 @@ def to_dataframe(self, remove_common=False):
                 found between the molecules and the receptor
 
         """
+
+        if not _got_pandas:
+            raise _pandas_import_error
+
         count = 0
         resid_to_idx_encoder = {}
         columns = [[], []]

setup.py

@@ -31,7 +31,7 @@ def find_files(directory):
     packages=find_packages(),
     include_package_data=True,
     zip_safe=False,
-    install_requires=['numpy>=1.18'],
+    install_requires=['numpy>=1.18', "rdkit", "scipy", "gemmi"],
     python_requires='>=3.9, <3.12',
     license="LGPL-2.1",
     keywords=["molecular modeling", "drug design",