zhuyanfang wrote: > I could convert chemical structure from cdx to sdf format. > I wonder how I can add chemical information including CAS No., Name in sdf.
OpenBabel cannot provide you with the CAS number or a systematic (IUPAC) name. It can add additional chemical information - a "descriptor" - as an SDF (or CML) property. There are only a few descriptors at present - see what is available by: babel -L descriptors or a menu item in the GUI. InChI is available as a descriptor; to add it as an SDF property: babel infile.xxx outfile.sdf --add InChI Descriptors can be added to the molecule title using --append. Chris ------------------------------------------------------------------------------ Throughout its 18-year history, RSA Conference consistently attracts the world's best and brightest in the field, creating opportunities for Conference attendees to learn about information security's most important issues through interactions with peers, luminaries and emerging and established companies. http://p.sf.net/sfu/rsaconf-dev2dev _______________________________________________ OpenBabel-discuss mailing list [email protected] https://lists.sourceforge.net/lists/listinfo/openbabel-discuss
