Well, I have always found handling of CIF flaky: for example, taking a standard file from <http://scripts.iucr.org/cgi-bin/sendcif?mu0311sup1>, OB 2.3.0 returns this invalid output:
7 C2 D2 O4 , 2D2 O C -0.23251 -1.#IND0 -1.#IND0 O -0.17164 -1.#IND0 -1.#IND0 O -0.60970 -1.#IND0 -1.#IND0 O -0.88624 -1.#IND0 -1.#IND0 H -0.49963 -1.#IND0 -1.#IND0 H -0.12468 -1.#IND0 -1.#IND0 H -2.17891 -1.#IND0 -1.#IND0 Ouch. ------------------------------------------------------------------------------ AppSumo Presents a FREE Video for the SourceForge Community by Eric Ries, the creator of the Lean Startup Methodology on "Lean Startup Secrets Revealed." This video shows you how to validate your ideas, optimize your ideas and identify your business strategy. http://p.sf.net/sfu/appsumosfdev2dev _______________________________________________ OpenBabel-discuss mailing list OpenBabel-discuss@lists.sourceforge.net https://lists.sourceforge.net/lists/listinfo/openbabel-discuss
