User 1b64124363
30-03-2012 06:42:24
I have one database where i want to generate its fingerprints..tell me how to generate fingerprints in instant jchem
User 1b64124363
30-03-2012 06:42:24
I have one database where i want to generate its fingerprints..tell me how to generate fingerprints in instant jchem
ChemAxon fa971619eb
30-03-2012 07:32:44
Chemical hashed fingerprints are geenrated automatically whenever you create a structure table. They are stored in the CD_FP* columns (these columns are not displayed in IJC by default), and used internally as a key part of strucutre search. Details of these can be found here:
http://www.chemaxon.com/jchem/doc/user/fingerprint.html
Other types of moleculer descriptor are also available fro JChem, but not currently accessible from IJC, only from command-line tools. See here for more:
http://www.chemaxon.com/jchem/doc/user/GenerateMD.html
/>http://www.chemaxon.com/jchem/doc/user/ScreenMD.html
We do have plans to add support for these directly in IJC in the future. If have any particular ideas or needs then do let us know.
Tim