Imagine this scenario:

I read random molfile and I want to produce an image of it:

1. If the molfile already contains coordinates, use them
2. If the molfile coordinates are all zeros, compute them

I don't know how to check if Mol (python object) has coordinates without
parsing original molfile, which doesn't seem to be a good idea.
And Compute2DCoords doesn't respect coordinates but computes them from
scratch.

So, do you know any way to check if Mol (python object) already contains
not trivial (all zeros) coordinates, so I can call Compute2DCorrds only on
those of them which doesn't have coords?

Kind regards,
Michal Nowotka
------------------------------------------------------------------------------
Learn the latest--Visual Studio 2012, SharePoint 2013, SQL 2012, more!
Discover the easy way to master current and previous Microsoft technologies
and advance your career. Get an incredible 1,500+ hours of step-by-step
tutorial videos with LearnDevNow. Subscribe today and save!
http://pubads.g.doubleclick.net/gampad/clk?id=58040911&iu=/4140/ostg.clktrk
_______________________________________________
Rdkit-discuss mailing list
[email protected]
https://lists.sourceforge.net/lists/listinfo/rdkit-discuss

Reply via email to