Craig, I've offered previously to list the eMolecules collection on ChemSpider and provide links back to eMolecules. Who should I talk to to see whether there is interest at eMolecules in us helping drive traffic to your service?
In terms of the depict feature but am I correct in assuming that that it does not show stereochemistry? I am doing a depiction of the molecule here: http://www.chemspider.com/Chemical-Structure.4445428.html Converting the SMILES string below O=C(O)[...@h]1nc[c@H](/C(=c\c=c...@h](C(=O)O)C)C)[C@@H]1CC(=O)O But it seems to not display stereo. Is this a known limitation? It might be worth adding a comment to that effect if its true. Best wishes, Antony Williams, ChemSpider, Royal Society of Chemistry URL: www.chemspider.com Email: [email protected] Phone: (919) 341-8375 Mobile: (919) 201-1516 Fax: (919) 300-5321 CONFIDENTIALITY NOTICE Unless expressly stated otherwise, this message is confidential and is intended for the addressee(s) only. If you are not an addressee, please inform the sender immediately or contact [email protected]. > -----Original Message----- > From: Craig James [mailto:[email protected]] > Sent: Wednesday, May 20, 2009 12:43 PM > To: BlueObelisk-Discuss > Subject: [Blueobelisk-discuss] depict.emolecules.com,and downloading all > eMolecules compounds > > I've reactivated http://depict.emolecules.com, which generates nice 2D > pictures using OpenBabel's --gen2D feature. Our intent is to keep this > service running from now on. The terms of use still say it's > experimental, but that's mostly a precaution. > > For those of you who haven't discovered it yet, we're also offering the > entire eMolecules collection of compounds (currently about 7.6 million > compounds) for free, in both SMILES and SDF formats. This is an excellent > resource for virtual screening, because unlike many other public > databases, we keep eMolecules up to date with currently-available > compounds. If your virtual screening turns up something interesting, then > it's a good bet you can actually buy it. You can find this at: > http://www.emolecules.com/doc/plus/download-database.php > > We're also in the process of generating multiple 3D conformers for the > entire collection. We decided that one of our backup servers, with its 8 > CPUs, could be put to good use on this task, and our UC San Diego intern, > Marshall Levesque, pulled together all the pieces for this job. > Marshall's computations have been burning up the electrons for about four > weeks now, and should be finished soon. > > Craig > > P.S. I'm cross-posting this to both OpenBabel and Blue Obelisk > > ------------------------------------------------------------------------ -- > ---- > Crystal Reports - New Free Runtime and 30 Day Trial > Check out the new simplified licensing option that enables > unlimited royalty-free distribution of the report engine > for externally facing server and web deployment. > http://p.sf.net/sfu/businessobjects > _______________________________________________ > Blueobelisk-discuss mailing list > [email protected] > https://lists.sourceforge.net/lists/listinfo/blueobelisk-discuss ------------------------------------------------------------------------------ Crystal Reports - New Free Runtime and 30 Day Trial Check out the new simplified licensing option that enables unlimited royalty-free distribution of the report engine for externally facing server and web deployment. http://p.sf.net/sfu/businessobjects _______________________________________________ Blueobelisk-discuss mailing list [email protected] https://lists.sourceforge.net/lists/listinfo/blueobelisk-discuss
