Thanks a lot for your reply Geoff, I can wait until the release of 2.3.1 as Hans De Winter has very kindly provided me with a similar fix in Sieve that provides this functonality (v. 3.0.4),
cheers, Doug Quoting Geoffrey Hutchison <[email protected]>: >> >>>> babel -isdf test1000.sdf -osdf test1000_nofrags.sdf -r >>>> >>>> I get 997 of the following errors, and only 3 molecules converted: >>>> >>>> *** Open Babel Error in DoTransformations >>>> Error executing an option > > To get back to Douglas's question, it's a non-obvious bug in the > transformation code. OBMol::StripSalts() will return false if there > is nothing to remove (e.g., there's only one component). That's > fine, but for a transformation, it means you don't have to do any > work -- just output the molecule. > > This is now fixed in SVN trunk and will go into v2.3.1. If you'd > like a source code patch, please let me know. > > Thanks very much, > -Geoff > _____________________________________________________ Dr. Douglas R. Houston Scientific Programme Coordinator / Research Associate Room 3.23 Institute of Structural and Molecular Biology Michael Swann Building King's Buildings University of Edinburgh Edinburgh, EH9 3JR, UK Tel. 0131 650 7358 -- The University of Edinburgh is a charitable body, registered in Scotland, with registration number SC005336. ------------------------------------------------------------------------------ Increase Visibility of Your 3D Game App & Earn a Chance To Win $500! Tap into the largest installed PC base & get more eyes on your game by optimizing for Intel(R) Graphics Technology. Get started today with the Intel(R) Software Partner Program. Five $500 cash prizes are up for grabs. http://p.sf.net/sfu/intelisp-dev2dev _______________________________________________ OpenBabel-discuss mailing list [email protected] https://lists.sourceforge.net/lists/listinfo/openbabel-discuss
