Thank you very much, Noel and Chris. Best regards. > On 11/01/2012 14:23, David García Aristegui wrote: >> "First of all, you need to create a fastsearch index (see above). The >> index is created with the following command: >> >> babel mymols.sdf -ofs" >> >> http://openbabel.org/docs/dev/Fingerprints/fingerprints.html >> >> Could you please tell me the differences between the use of a 2D or a 3D >> sdf file regarding the .fs generation? > > The 2D or 3D coordinates will affect only the stereochemistry but should > give the same result, if they have been constructed correctly. A 0D sdf > file might not have any stereochemical information. > > Fastsearching has two phases. The first uses fingerprints (which are in > the .fs file made by the command above). The default FP2 fingerprint is > not sensitive to the stereochemistry, and so neither are .fs files. The > results from the first phase are further filtered by SMARTS, which is > sensitive to the stereochemistry. > > Chris > > > > > ------------------------------------------------------------------------------ > Ridiculously easy VDI. With Citrix VDI-in-a-Box, you don't need a complex > infrastructure or vast IT resources to deliver seamless, secure access to > virtual desktops. With this all-in-one solution, easily deploy virtual > desktops for less than the cost of PCs and save 60% on VDI infrastructure > costs. Try it free! http://p.sf.net/sfu/Citrix-VDIinabox > _______________________________________________ > OpenBabel-discuss mailing list > OpenBabel-discuss@lists.sourceforge.net > https://lists.sourceforge.net/lists/listinfo/openbabel-discuss >
------------------------------------------------------------------------------ Ridiculously easy VDI. With Citrix VDI-in-a-Box, you don't need a complex infrastructure or vast IT resources to deliver seamless, secure access to virtual desktops. With this all-in-one solution, easily deploy virtual desktops for less than the cost of PCs and save 60% on VDI infrastructure costs. Try it free! http://p.sf.net/sfu/Citrix-VDIinabox _______________________________________________ OpenBabel-discuss mailing list OpenBabel-discuss@lists.sourceforge.net https://lists.sourceforge.net/lists/listinfo/openbabel-discuss
