Closed philopon closed 5 years ago
mol = Chem.MolFromMolFile('failure.mol') failure on Chem.RemoveHs(Chem.AddHs(mol))
17508650-00-02 RDKit 3D 25 27 0 0 0 0 0 0 0 0999 V2000 2.7422 1.3925 0.0418 S 0 0 0 0 0 0 0 0 0 0 0 0 0.1417 -2.7068 -0.2424 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.2063 1.2990 -0.0894 O 0 0 0 0 0 0 0 0 0 0 0 0 9.4086 -2.5151 0.0042 O 0 0 0 0 0 0 0 0 0 0 0 0 9.8451 -0.3680 0.1294 O 0 0 0 0 0 0 0 0 0 0 0 0 1.2659 -0.6707 -0.1055 N 0 0 0 0 0 0 0 0 0 0 0 0 2.5377 -1.1901 -0.1007 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0780 1.3802 -0.0268 N 0 0 0 0 0 0 0 0 0 0 0 0 9.0636 -1.3267 0.0586 N 0 0 0 0 0 0 0 0 0 0 0 0 1.1595 0.6893 -0.0359 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4063 -0.2273 -0.0273 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1599 -1.4835 -0.1769 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8726 -0.4632 -0.0025 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1239 0.7290 -0.0921 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0874 -0.7300 -0.1687 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8119 0.5768 0.0768 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3309 -1.7911 -0.0613 C 0 0 0 0 0 0 0 0 0 0 0 0 7.6246 -1.0321 0.0375 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1846 0.2962 0.0969 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7004 -2.0796 -0.0417 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5082 1.6201 0.1245 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6250 -2.6197 -0.1234 H 0 0 0 0 0 0 0 0 0 0 0 0 7.8921 1.1220 0.1588 H 0 0 0 0 0 0 0 0 0 0 0 0 7.0233 -3.1184 -0.0887 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0221 -1.2670 -0.2211 H 0 0 0 0 0 0 0 0 0 0 0 0 1 10 1 0 1 11 1 0 2 12 2 0 3 14 2 0 4 9 1 0 5 9 2 0 6 7 1 0 6 10 1 0 6 12 1 0 7 11 2 0 8 10 2 0 8 14 1 0 9 18 1 0 11 13 1 0 12 15 1 0 13 16 2 0 13 17 1 0 14 15 1 0 16 19 1 0 17 20 2 0 18 19 2 0 18 20 1 0 16 21 1 0 17 22 1 0 19 23 1 0 20 24 1 0 15 25 1 0 M CHG 3 4 -1 9 1 15 -1 M END
MacOS 10.14.1
pip
Python 3.6.7 :: Anaconda, Inc.
description
environment
OS/distribution
MacOS 10.14.1
conda or pip
pip
python version
Python 3.6.7 :: Anaconda, Inc.