HI Greg Thanks for the quick reply. Sure enough, the latest version of rdkit fixes the problem I was having. I should have tried that first! Now that I have the build issues worked out, a svn update and make install is pretty quick.
TJ On Sun, Dec 26, 2010 at 8:31 PM, Greg Landrum <[email protected]> wrote: > Hi TJ, > > 2010/12/24 TJ O'Donnell <[email protected]>: >> I have a mol file that causes MolFromMolBlock to get stuck. >> I reproduced this problem with this simple python script (below). >> I've attached the problem input molfile. I got the file >> from the chembl08 download. Another large molfile finishes >> in seconds, but I stopped this one after about 1 minute. >> Can you see what might be the problem? >> >> I'm afraid I am not using the most recent version, but >> one I built last July. > > There have been some fixes related to handling of large molecules > since July. Certainly the current state of the code from svn (and > probably the last release, though I haven't tried this) handles your > SD file without problems or huge delays (less than half a second on my > machine). > > Best Regards, > -greg > ------------------------------------------------------------------------------ Learn how Oracle Real Application Clusters (RAC) One Node allows customers to consolidate database storage, standardize their database environment, and, should the need arise, upgrade to a full multi-node Oracle RAC database without downtime or disruption http://p.sf.net/sfu/oracle-sfdevnl _______________________________________________ Rdkit-discuss mailing list [email protected] https://lists.sourceforge.net/lists/listinfo/rdkit-discuss
