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

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

ChristinaLK

#!/bin/bash

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

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