Actually, for the task described, it's perfect. It can take any subset, but I was hesitant to suggest it as it doesn't give the same results as subsetting the molecule (e.g. you can have a portion of an aromatic ring).
- Noel On 19 June 2017 at 16:07, Geoffrey Hutchison <geoff.hutchi...@gmail.com> wrote: >> If it's a disconnected portion of the molecule, and you wanted to >> write a smiles, there is a fragment option for the smiles writer that >> you could use. > > It doesn't have to be a disconnected portion. That feature to the SMILES > writer will take a bit mask for the fragment -- it can be any combination of > atoms as a mask onto the OBMol. > > -Geoff > ------------------------------------------------------------------------------ > Check out the vibrant tech community on one of the world's most > engaging tech sites, Slashdot.org! http://sdm.link/slashdot > _______________________________________________ > OpenBabel-discuss mailing list > OpenBabel-discuss@lists.sourceforge.net > https://lists.sourceforge.net/lists/listinfo/openbabel-discuss ------------------------------------------------------------------------------ Check out the vibrant tech community on one of the world's most engaging tech sites, Slashdot.org! http://sdm.link/slashdot _______________________________________________ OpenBabel-discuss mailing list OpenBabel-discuss@lists.sourceforge.net https://lists.sourceforge.net/lists/listinfo/openbabel-discuss
