Hi,
I'm trying to read the actual labels specified in a CIF which I've imported
using an OBConversion into an OBMol.
Could someone please briefly explain how I do this? I can't see a relevant
property and my flailing attempts to print out OBGenericData info haven't
got me anywhere!
With sincere thanks,
David
On 4 January 2012 17:24, Prashanth Athri <prashanthat...@yahoo.com> wrote:
> Dear Prof. Hutchison,
>
> Yes, thats what I want to do.
>
> I followed your suggestions, at least as far as I understood it.
>
> 1. I built a new side chain w/ 3D coordinates from OBBuilder (stored as
> OBMol newSideChain)
> 2. Deleted the required sidechain atoms from the origMol.
> 3. Added all the atoms of newSideChain to origMol. (using AddAtom)
>
> I am not sure how to put the connections in place.
>
> Thanks for any suggestions,
> Prashanth
>
>
> On Dec 28, 2011, at 2:24 PM, Prashanth Athri wrote:
>
> > I was wondering if there is an 'optimal' path to do the following using OB
> > C++ library:
> > 1. Read protein (PDB -- well formatted)
> > 2. Mutate one residue with another at specific points (say I have a vector
> > of OBMol's with all amino acids to do the replacement)
>
> If I follow your question, you're saying that you want to change the residue
> information, say from TRP to ARG, and substitute/place atoms from another
> source.
>
> You'd want to change the OBResidue object associated with the mutation point,
> delete any atoms from the first side chain, and then build out the new
> one. The last part is easily done from the OBBuilder class.
>
> If you want more concrete code, let us know, preferably on the
> openbabel-devel list and I'll think about it more carefully.
>
> Hope that helps,
> -Geoff
>
>
>
> --
> Prashanth Athri
>
>
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