Malai

Thanks David. Here they are: smiles=['C1=NC(=C2C(=N1)N(C=N2)CCOCP(=O)(O)O)N', 'C1=NC(=C2C(=N1)N(C=N2)[C@H]3C@@HO)O)N', 'CC@@HC(=O)N1C3=CC=CC=C3)NC4=NC=NC5=C4NC=N5', 'C1=NC(=C2C(=N1)N(C=N2)C3C(C(C(O3)CO)O)O)N', 'CC@HOCP@@(N[C@@H]', 'C1=NC(=C2C(=N1)N(C=N2)[C@H]3C@@HN)N)O)O)N', 'CS+N)C[C@@H]1C@HO)O', 'CN1C=C(C(=N1)OC)NC2=C3C(=NC(=N2)N4CC@HNC(=O)C=C)N(C=N3)C', 'C1COC[C@@H]1NC2=C3C(=NC=N2)N(C=N3)[C@H]4C@@HO)O'] The first three ligdand docked without any problem but docking failed for the 4th ligand with...

Thanks, David. Below is my command line run in Jupyter Note book: !../smina.osx.12.sh -r {'1X1R_clean_H.pdb'} -l {'InputMols.mol2'} -o {'1X1R_lig_smina_out.sdf'} --center_x 3.4204999953508377 --center_y 9.91599988937378 --center_z 11.27299976348877 --size_x 19.56700000166893 --size_y 18.30399990081787 --size_z 23.20599937438965 --exhaustiveness 8 --num_modes 5. Do you see any problem with this command? Thank you

Hello, I am getting this error: 'An internal error occurred in /Users/dkoes/git/smina/src/lib/tree.h(133).' What would be the reason? Thank you