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
