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GeauxEric/pybel_atom_name.py

Created May 7, 2016 02:00
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atom name between INT and SYB in pybel
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pybel_atom_name.py
from openbabel import OBAtomAtomIter,OBTypeTable
# setup typetable to translate atom types
typetable = OBTypeTable()
typetable.SetFromType('INT')
typetable.SetToType('SYB')
lig = pybel.readfile('sdf', "xxx.sdf").next()
types = [typetable.Translate(a.type) for a in lig.atoms]
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