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
Hi,
It seems to me that the declaration void assignRadicals(RWMol mol)
needs to be added to MolOps.h
Cheers,
Paul.
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