I have encountered a curious issue. If I import rdkit before pyrosetta, the latter will not work properly. Rdkit after pyrosetta works fine —so I am basically reporting it here (right place?). Both use Boost wrapping C++ IIRC, so I'm guessing Rdkit changes some setting or imports some library. This code block misbehaves:
<pre><code>from rdkit import Chem
import pyrosetta
pyrosetta.init()
params_paths = pyrosetta.rosetta.utility.vector1_string()
params_paths.extend(["phenylacetate-hemi.params"])
pose = pyrosetta.rosetta.core.pose.Pose()
pyrosetta.generate_nonstandard_residue_set(pose, params_paths)
pyrosetta.rosetta.core.import_pose.pose_from_file(pose, 'predocked_phenylacetate-hemi.pdb')
pyrosetta.rosetta.protocols.docking.setup_foldtree(pose, 'A_B', pyrosetta.Vector1([1]))</code></pre>
At the last step <code>RuntimeError: Caught an unknown exception!</code> gets raised.
Okay, sure the setup_foldtree method is well odd —I am using it solely because a handmade fold_tree with a jump before the non-polyeric ligand added to the pose raises an error— but maybe this causes an error elsewhere?