Re: [Open Babel] Join two molecules at specified atoms

2012-05-23 Thread My Th
T , 2012-05-23 16:06 +0200, Hitesh Patel rakstīja: > How can I join two molecules at specified atoms. These joining atoms might > have same Index numbers, because two joining atoms are in different > molecules. It goes along these lines: builder = ob.OBBuilder() # Use ring conformations from exis

[Open Babel] OBGenericData and OBPairData

2012-05-23 Thread Hitesh Patel
Hello, Thanks, It works fine to add generic data to molecule or atom. I have one more question. How can I join two molecules at specified atoms. These joining atoms might have same Index numbers, because two joining atoms are in different molecules. Thanks again. Regards, -Hitesh On Wed, May 23

Re: [Open Babel] OBGenericData and OBPairData

2012-05-23 Thread Noel O'Boyle
Here's an example using OBPairData for an OBAtom: C:\Users\Noel>python Python 2.6.5 (r265:79096, Mar 19 2010, 21:48:26) [MSC v.1500 32 bit (Intel)] on win32 Type "help", "copyright", "credits" or "license" for more information. >>> import pybel >>> ob = pybel.ob >>> mol = pybel.readstring("smi", "

[Open Babel] OBGenericData and OBPairData

2012-05-23 Thread Hitesh Patel
Hello, I am using openbabel through python API. I want to add some generic data to Atoms, bonds and also whole molecules and then Access this data. I found this class ( http://openbabel.org/api/2.3/generic_data.shtml ) but, was not able to figure out how to use it in Python API. Can anyone help ?