Bugs item #3005987, was opened at 2010-05-23 13:16 Message generated for change (Tracker Item Submitted) made by nobody You can respond by visiting: https://sourceforge.net/tracker/?func=detail&atid=428740&aid=3005987&group_id=40728
Please note that this message will contain a full copy of the comment thread, including the initial issue submission, for this request, not just the latest update. Category: Pybel Group: 2.2.x Status: Open Resolution: None Priority: 5 Private: No Submitted By: Nobody/Anonymous (nobody) Assigned to: Noel O'Boyle (baoilleach) Summary: endless calculating fingerprints Initial Comment: While calculating the fingerprints of molecules presented by smiles strings like 'c1ccc2c(c1)ccc1cc3c4c(cccc4c4c5c6cc7ccc8ccccc8c7c7cccc(c67)c5c5c(c34)c3cccc4c6c(ccc7ccccc67)cc5c34)c21' and 'c1ccc2c(c1)ccc1cc3c4c(cccc4c4c5c6cc7ccc8ccccc8c7c7cccc(c67)c5c5c(c34)c3cccc4c6c(ccc7ccccc67)cc5c34)c21', the calculating progress seems never ends. I'm using archlinux, versions of the packages are: openbabel 2.2.3-1 python-openbabel 2.2.3-1 My code of that part is as folows: pybel.readstring('smi', smiles).calcfp() Sorry for not having a SF account, you can connect me using the emall: xioooli[at]yahoo.com.cn Thank you for your hard work! ---------------------------------------------------------------------- You can respond by visiting: https://sourceforge.net/tracker/?func=detail&atid=428740&aid=3005987&group_id=40728 ------------------------------------------------------------------------------ _______________________________________________ OpenBabel-Devel mailing list OpenBabel-Devel@lists.sourceforge.net https://lists.sourceforge.net/lists/listinfo/openbabel-devel