On Fri, Nov 8, 2013 at 3:52 AM, scott_m <js...@cam.ac.uk> wrote:
> Hi all,
>
> When I use gen3d with P#P I get a molecule with two hydrogens. Should it
> not
> be the diphosphorus molecule with chemical formula P2? Using [P]#[P]
> produces the desired result but I wanted to find out why gen3d does this.
>
Different file readers (SMILES, SDF, MOL2, InChI ...) have different rules
for hydrogens. Which did you use? Or was this a C++ program that you wrote?
Craig
>
> Best wishes,
>
> Scott
>
>
>
> --
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>
>
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