Dear all,I'd like to transform a molecular structure (mol2 generally, or smi) to a gaussian input file (com, gjf). I noticed that coordinates of the molecule are translated correctly, but connectivity is not written at all. Is there a particular reason for that?
A short example : smiles "C-C" yields #Put Keywords Here, check Charge and Multiplicity.
0 1 C 0.96597 -0.07502 -0.05669 C 2.48597 -0.07502 -0.05669 H 0.60931 -0.87991 -0.66484 H 0.60930 0.85409 -0.44967 H 0.60930 -0.19925 0.94444 H 2.84264 0.04920 -1.05782 H 2.84264 -1.00414 0.33629 H 2.84264 0.72986 0.55146 With a complete missing connectivity section (same for the gzmat format). Thanks in advance for your help. Peter Schmidtke
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