Hi,
Here you go:
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]
Pozdrawiam, | Best regards,
Maciek Wójcikowski
mac...@wojcikowski.pl
2016-04-13 19:13 GMT+02:00 Yun Ding :
> Dear all,
>
>
> I would like to get the SYB type of the atom using the python interface,
> however, it always gives the INT type, how can I set it to be SYB type?
>
>
> By studying the C++ code I know how to do it in C++. But using python is
> much more convenient for me.
>
>
> So far my code is like
>
>
> ```
>
> import pybel
>
>
> lig = pybel.readfile('sdf', "xxx.sdf").next()
>
> types = [a.type for a in lig.atoms]
>
> ```
>
>
> Thanks!
>
>
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