On 09/08/2011 17:08, pmaietta wrote: > I guess this is one of the most stupid question for an advanced user, > but I would like to know how to convert > an InChI to an InChI key. I read the help for the inchi format, but it's > not clear to me how to pass options to the program. > I'm using babel 2.2.3 for linux ubuntu, no interface, only terminal > Thanks in advance
The following will read an inchi from a file and output an inchiKey to the terminal. obabel mymol.inchi -oinchi -xK It's not an ideal way of doing it because there is too much conversion into OB's internal structures and then out again, but it will nearly always be ok. Chris ------------------------------------------------------------------------------ uberSVN's rich system and user administration capabilities and model configuration take the hassle out of deploying and managing Subversion and the tools developers use with it. Learn more about uberSVN and get a free download at: http://p.sf.net/sfu/wandisco-dev2dev _______________________________________________ OpenBabel-discuss mailing list OpenBabel-discuss@lists.sourceforge.net https://lists.sourceforge.net/lists/listinfo/openbabel-discuss
