Hello,
I have a protein structure in a .pdb file. In my program (using the
C++ API), I load it (with obConversion.ReadFile) in a OBMol. What I am
trying to do next, is to get data from the residues and the atom types
of the pdb file. For example, let's say I have this line in my file:
ATOM 4 CD PRO A 1 20.835 45.525 -5.625 1.00 0.00 C
I am looking for a function which will tell me that atom 4 is a CD
atom from a proline. Perhaps something like:
for (unsigned int j=1; j<=obMol.NumAtoms() ; j++ ) {
OpenBabel::OBAtom *atom;
atom = obMol.GetAtom(j);
atom->GetAminoAcid();
atom->GetTypeFromPDB();
...
}
(To give more details, I am implementing a scoring function for
protein-ligand interactions in a program. This function has its own
atom types depending on the residues and the types of atom. I am
trying to code (e.g.) "if this atom is a CD atom from a proline, then
its type is XXX". I can do it without Open Babel, but for different
reasons it would make the program cleaner to use it).
Thanks for your help
Nicolas
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