Dear all: I am having some problem with the conversion of a .smi file to a .mol2 structure. The .smi notation is:
OC[C@@H]1CCCN1C(=O)[C@H](Cc1c[nH]c2ccccc12)Nc1ccc(Nc2ccncc2)cc1 after applying the following script: obabel -ismi file.smi -omol2 -O file.mol2 I obtain a .mol2 file in which residues are named TRP and UNK, and it seems like the molecule es detected as containing 2 residues. Is obable recognizing a tryptophan residue in my organic molecule and it is assignig it as a residue? How can I skip this detection? thank you very much in advance for the help, best regards Alfredo ------------------------------------------------------------------------------ Find and fix application performance issues faster with Applications Manager Applications Manager provides deep performance insights into multiple tiers of your business applications. It resolves application problems quickly and reduces your MTTR. Get your free trial! http://pubads.g.doubleclick.net/ gampad/clk?id=1444514301&iu=/ca-pub-7940484522588532 _______________________________________________ OpenBabel-discuss mailing list OpenBabel-discuss@lists.sourceforge.net https://lists.sourceforge.net/lists/listinfo/openbabel-discuss
