diff --git a/ippisite/ippidb/utils.py b/ippisite/ippidb/utils.py index 3927f82438f28ea7823236b58c81418cf2e55be9..ec26172da08006064b4cd744c99aecc250879db0 100644 --- a/ippisite/ippidb/utils.py +++ b/ippisite/ippidb/utils.py @@ -9,6 +9,11 @@ def mol2smi(mol_string): def smi2mol(smi_string): m = pybel.readstring('smi', smi_string) + # generate 2D coordinates for MarvinJS layout + #NB: the line below should be replaced as soon as the new version of openbabel + # is out (>2.4.1), by a call to m.make2D() + # (see https://github.com/openbabel/openbabel/blob/06e233e2ca0c6d9f86f74bafe74ffcb75e9d76cd/scripts/python/pybel.py#L577) + pybel._operations['gen2D'].Do(m.OBMol) return m.write(format='mol') class FingerPrinter(object):