OrionDB.ipynb

iPython notebook that illustrates how to concatenate multiple mol2 files into a single OEMol object. Associated with each mol2 file is a dictionary containing some data, parsed from a JSON file. Each field from the database (key from dictionary) is used as a tag identifier for attaching the associated database information (values from dictionary). Alternatively, one can attach the entire database associated with each molecule as a single object. The concatenated OEMol is then written to a compressed freesolv.oeb.gz file.

Data here is attached as Generic Data and not as SD Tagged Data.