> I'm trying to build ( by using SMILES) a molecule along a given vector. > I need to grow a polymeric chain (for example) along well-determined
It's possible, although it might be easier to build the molecule, then translate and align the resulting 3D geometry. For example, you could take atom 1, translate the whole molecule such that atom 1 is at the origin, and then rotate the molecular coordinates such that atom X is along the Z-axis (or your other preferred vector). This is certainly something we do (in C++). Example code is here: https://github.com/cryos/avogadro/blob/master/libavogadro/src/tools/aligntool.cpp#L212 Hope that helps, -Geoff ------------------------------------------------------------------------------ _______________________________________________ OpenBabel-discuss mailing list OpenBabel-discuss@lists.sourceforge.net https://lists.sourceforge.net/lists/listinfo/openbabel-discuss
