Closed philopon closed 5 years ago
title (rel: #61)
from rdkit import Chem from mordred import ExtendedTopochemicalAtom mol = Chem.MolFromMolFile("20836.mol") ExtendedTopochemicalAtom.EtaCompositeIndex(True)(mol)
20836 -OEChem-07201803362D 15 14 0 0 0 0 0 0 0999 V2000 2.5369 -0.2500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 -0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4030 0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 -0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8705 -0.7249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6675 -0.7249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5335 0.7249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7365 0.7249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8015 0.7249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0044 0.7249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6910 -0.7869 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5380 -0.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3110 0.2869 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 0.0600 0.0000 H 1 0 0 0 0 0 0 0 0 0 0 0 1 4 1 0 0 0 0 1 15 1 0 0 0 0 2 3 1 0 0 0 0 2 4 1 0 0 0 0 2 6 1 0 0 0 0 2 7 1 0 0 0 0 3 5 1 0 0 0 0 3 8 1 0 0 0 0 3 9 1 0 0 0 0 4 10 1 0 0 0 0 4 11 1 0 0 0 0 5 12 1 0 0 0 0 5 13 1 0 0 0 0 5 14 1 0 0 0 0 M ISO 1 15 2 M END
OSX-10.13
conda
Python 3.6.6 :: Anaconda, Inc.
description
title (rel: #61)
minimal reproduction code
environment
OS/distribution
OSX-10.13
conda or pip
conda
python version
Python 3.6.6 :: Anaconda, Inc.