Hello all,
I'm using cdk-inchi packages to turn an Inchi code to a strcuture.
I used the written code from the InChIToStructure javadoc.
It works fine but as the javadoc said "The generated IAtomContainer will
have all 2D and 3D coordinates set to 0.0" !
When I used chemspider web services, it returns with a good structure.
So how can one use InChIToStructure to have the real structure ? And not
only with 0 in it...
Thanks.
Christophe Marcourt
------------------------------------------------------------------------------
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
_______________________________________________
Cdk-user mailing list
Cdk-user@lists.sourceforge.net
https://lists.sourceforge.net/lists/listinfo/cdk-user
