Openbabel error
githubrudramani opened this issue · comments
Hi Arne, Every time I run generate_ligands.py script, I get babel error:
*** Open Babel Error in TetStereoToWedgeHash
Failed to set stereochemistry as unable to find an available bond.
Though it writes the SDF file.
Below is my command.
python generate_ligands.py checkpoints/full_atom.ckpt --pdbfile ../test/protein.pdb --outdir ../test/results/ --resi_list A:110 A:111 A:112 A:130 A:131 A:133 A:134 A:142 A:143 A:145 A:146 A:179 A:180 A:182 A:196 A:250 A:251 A:253 A:254 A:256 A:382 A:383 A:385 A:386 A:387 A:72 A:73 A:76 A:78 A:82 A:86 A:90
Hi Rudramani, does the SDF file look reasonable?
This error seems to occur in cases where Open Babel has trouble inferring the correct connectivity (see here)