ChristinaLK

#!/bin/bash

img=$1
exec=$2
shift 2
args=$*

singularity exec -B $_CONDOR_SCRATCH_DIR:/scratch $img /scratch/$exec $args

chao1224

from rdkit import Chem
from rdkit.Chem import AllChem

raw_smiles = 'CC'
molecule = Chem.MolFromSmiles('CC')
canonical_smiles = Chem.MolToSmiles(molecule)

print raw_smiles
print canonical_smiles

dhimmel

"""
This file contains python functions for automatically retreiving DOI metadata
and creating bibtex references. `get_bibtex_entry(doi)` creates a bibtex entry
for a DOI. It fixes a Data Cite author name parsing issue. Short DOIs are used
for bibtex citation keys.

Created by Daniel Himmelstein and released under CC0 1.0.
"""

import urllib.request