Merge pull request #18 from choderalab/delay_import

Use delayed import of openeye tools to avoid dependency.
choderalab · Apr 13, 2014 · 939306a · 939306a
2 parents 8720a0c + 89c7af4
commit 939306a
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Showing 2 changed files with 8 additions and 3 deletions.
diff --git a/gaff2xml/utils.py b/gaff2xml/utils.py
@@ -11,8 +11,6 @@
 except ImportError:
     from commands import getoutput  # If python 2
 
-import openeye.oechem
-
 import simtk.openmm
 from simtk.openmm import app
 import simtk.unit as units
@@ -160,7 +158,14 @@ def molecule_to_mol2(molecule, tripos_mol2_filename=None):
     -------
     tripos_mol2_filename : str
         Filename of output tripos mol2 file
+    
     """
+
+    try:
+        import openeye.oechem
+    except ImportError:
+        raise(ImportError("Must install OpenEye tools to process OpenEye MOL2 files."))
+
     # Get molecule name.
     molecule_name = molecule.GetTitle()
     logger.debug(molecule_name)

diff --git a/scripts/generate_example_data.py b/scripts/generate_example_data.py
@@ -9,4 +9,4 @@
 """)
     else:
         molecule_name, mol2_filename = sys.argv[1:]
-        run_antechamber(molecule_name, mol2_filename, charge_model="bcc")
+        run_antechamber(molecule_name, mol2_filename, charge_method="bcc")