When using the FreeSolv workflow for converting SMILES to .mol2 files I am encountering an error
RuntimeError: omega returned error code 0
for the SMILES copied below.
I would be grateful for suggestions how to overcome this. I am also attaching a copy of my conda environment.
Hello!
When using the FreeSolv workflow for converting SMILES to .mol2 files I am encountering an error RuntimeError: omega returned error code 0 for the SMILES copied below. I would be grateful for suggestions how to overcome this. I am also attaching a copy of my conda environment.
Best wishes, Kadi
OCc1cc(ccc1O)C(O)CNC(C)(C)C CC(C)NCC(COc1ccc(cc1)CC(=O)N)O O=S(c1ccc(cc1)\C=C3/c2ccc(F)cc2\C(=C3C)CC(=O)O)C Fc2cc(ccc2c1ccccc1)C(C(=O)O)C O=S(=O)(N=C(N)CCSCc1nc(/N=C(/N)N)sc1)N CC(C)Cc1ccc(cc1)C(C)C(=O)O CC(C)NCC(COc1cccc2c1cccc2)O O=C(O)C(c1ccc(cc1)N3C(=O)c2ccccc2C3)C CC(C)NCC(O)COc1cccc2[nH]ccc12 OC(CNC(C)(C)C)COc1cccc2c1CC@HC@HC2 c1ccc2c(c1)C(=O)N(C2=O)C3CCC(=O)NC3=O CN3[C@H]1CC[C@@H]3CC@@HOC(=O)C(CO)c2ccccc2 O=S(=O)(c1ccc(cc1)C)NC(=O)NN3CC2CCCC2C3 OC(c1ccccc1)(CCN2CCCCC2)C3CCCCC3
environment.yml.txt