Dear Paul, On Sun, Sep 19, 2010 at 3:16 PM, Paul Emsley <paul.ems...@bioch.ox.ac.uk> wrote: > > I was hoping that the tools of RDKit can be used in the generation of > such files (starting from SMILES or a 2D mol2 description [1]). It > seems to me that many of the data items *can* be generated. The > question I had was (something like): how hard would it be to fill the > data for these columns: > > _chem_comp_bond.value_dist_esd, _chem_comp_angle.value_angle_esd > _chem_comp_tor.value_angle_esd and _chem_comp_plane_atom.dist_esd? > > > (I am not sure that this needs an answer any more than you have already > given - I'll start digging).
Feel free to ask in case you encounter anything missing/unexpected/confusing. :-) -greg ------------------------------------------------------------------------------ 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 _______________________________________________ Rdkit-discuss mailing list Rdkit-discuss@lists.sourceforge.net https://lists.sourceforge.net/lists/listinfo/rdkit-discuss
