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
>
>
>
> --
> View this message in context:
> http://forums.openbabel.org/Smiles-for-diphosphorus-tp4656815.html
> Sent from the General discussion mailing list archive at Nabble.com.
>
>
> ------------------------------------------------------------------------------
> November Webinars for C, C++, Fortran Developers
> Accelerate application performance with scalable programming models.
> Explore
> techniques for threading, error checking, porting, and tuning. Get the most
> from the latest Intel processors and coprocessors. See abstracts and
> register
> http://pubads.g.doubleclick.net/gampad/clk?id=60136231&iu=/4140/ostg.clktrk
> _______________________________________________
> OpenBabel-discuss mailing list
> OpenBabel-discuss@lists.sourceforge.net
> https://lists.sourceforge.net/lists/listinfo/openbabel-discuss
>
------------------------------------------------------------------------------
November Webinars for C, C++, Fortran Developers
Accelerate application performance with scalable programming models. Explore
techniques for threading, error checking, porting, and tuning. Get the most
from the latest Intel processors and coprocessors. See abstracts and register
http://pubads.g.doubleclick.net/gampad/clk?id=60136231&iu=/4140/ostg.clktrk
_______________________________________________
OpenBabel-discuss mailing list
OpenBabel-discuss@lists.sourceforge.net
https://lists.sourceforge.net/lists/listinfo/openbabel-discuss
