> Can you teach me how to add hydrogen for each molecule by babel?(I know how > add this for only one molecule) I have many molecules. I want to know a batch > way.thankyou! > How to write the command line for this problem?
Well, if you're using the command-line and you have one file with multiple molecules, you do: babel -h [file.sdf] file-added-h.sdf If you have many files, you use the "*" pattern to match multiple files, e.g. babel -h *.sdf file-added-h.sdf Here the last filename is assumed to be the output file. Best regards, -Geoff ------------------------------------------------------------------------------ Start uncovering the many advantages of virtual appliances and start using them to simplify application deployment and accelerate your shift to cloud computing. http://p.sf.net/sfu/novell-sfdev2dev _______________________________________________ OpenBabel-discuss mailing list OpenBabel-discuss@lists.sourceforge.net https://lists.sourceforge.net/lists/listinfo/openbabel-discuss
