Gen3d is calling addhydrogen before forcefield calculation, So you might
want to delete some hydrogens afterwards.
----
Pozdrawiam, | Best regards,
Maciek Wójcikowski
[email protected]
2013/1/21 David García Aristegui <[email protected]>
> Hello, i'm unable to generate the 3D coordinates and at the same time add
> the polar hydrogens only.
>
> With this command the program adds all hydrogens, polar and non-polar
>
> obabel --AddPolarH --gen3D -ismi 3.3_30.smi -omol2 -O 3.3_30.mol2
>
> With or without the --AddPolarH flag i retrieve the same output.
>
> And with obabel -d --AddPolarH --gen3D -ismi 3.3_30.smi -omol2 -O
> 3.3_30.mol2 no hydrogens (polar o non-polar) are added.
>
> Could somebody help me to find the correct syntax to generate the 3D
> coordinates adding the polar hydrogens only?
>
> Best regards.
>
>
>
> ------------------------------------------------------------------------------
> Master Visual Studio, SharePoint, SQL, ASP.NET, C# 2012, HTML5, CSS,
> MVC, Windows 8 Apps, JavaScript and much more. Keep your skills current
> with LearnDevNow - 3,200 step-by-step video tutorials by Microsoft
> MVPs and experts. SALE $99.99 this month only -- learn more at:
> http://p.sf.net/sfu/learnmore_122412
> _______________________________________________
> OpenBabel-discuss mailing list
> [email protected]
> https://lists.sourceforge.net/lists/listinfo/openbabel-discuss
>
------------------------------------------------------------------------------
Master Visual Studio, SharePoint, SQL, ASP.NET, C# 2012, HTML5, CSS,
MVC, Windows 8 Apps, JavaScript and much more. Keep your skills current
with LearnDevNow - 3,200 step-by-step video tutorials by Microsoft
MVPs and experts. SALE $99.99 this month only -- learn more at:
http://p.sf.net/sfu/learnmore_122412
_______________________________________________
OpenBabel-discuss mailing list
[email protected]
https://lists.sourceforge.net/lists/listinfo/openbabel-discuss
