comparison mordred_descriptors.py @ 1:e2f40a02f31a draft

planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/mordred commit 7c47e7409a8cb19e20b4424329f5d0d9470f3b00

0:ea68b86303e2

    if ext == 'sdf':
        return [n for n in SDMolSupplier(filename)]
    with open(filename) as f: 
        mols = f.read().split('\n') 
    if ext == 'smi':
        return [Chem.MolFromSmiles(mol, sanitize=True) for mol in mols]
    if ext == 'inchi':
        return [Chem.inchi.MolFromInchi(mol, sanitize=True) for mol in mols]


def mordred_descriptors(mols, output, header, use_3d):
    """
    Calculate Mordred descriptors and save as tabular

1:e2f40a02f31a

    if ext == 'sdf':
        return [n for n in SDMolSupplier(filename)]
    with open(filename) as f: 
        mols = f.read().split('\n') 
    if ext == 'smi':
        return [Chem.MolFromSmiles(mol, sanitize=True) for mol in mols if mol != '']
    if ext == 'inchi':
        return [Chem.inchi.MolFromInchi(mol, sanitize=True) for mol in mols if mol != '']


def mordred_descriptors(mols, output, header, use_3d):
    """
    Calculate Mordred descriptors and save as tabular