> Create a list? :) I'll need to google and find an exemple to copy
> paste... hope to find some code easy to understand.

There's plenty of code in src/mol.cpp, for example for deleting hydrogens:

    OBMol *mol;
    OBAtom *atom;
    vector<OBAtom*>::iterator i;
    vector<OBAtom*> delatoms;

    for (atom = mol.BeginAtom(i);atom;atom = mol.NextAtom(i))
      if (atom->IsHydrogen())
        delatoms.push_back(atom);

    for (i = delatoms.begin();i != delatoms.end();++i)
      DeleteAtom((OBAtom *)*i);

Hope that helps,
-Geoff


------------------------------------------------------------------------------
Start uncovering the many advantages of virtual appliances
and start using them to simplify application deployment and
accelerate your shift to cloud computing.
http://p.sf.net/sfu/novell-sfdev2dev
_______________________________________________
OpenBabel-discuss mailing list
OpenBabel-discuss@lists.sourceforge.net
https://lists.sourceforge.net/lists/listinfo/openbabel-discuss

Reply via email to