Hi Markus, At the moment there's not really any documentation for the Pharm2D code that's particularly useful. There is some sample code for generating fingerprints in $RDBASE/rdkit/Chem/MolDb/FingerprintUtils.py, but it's not particularly explanatory.
There are a couple of pictures how bit ids are generated in: $RDBASE/Docs/Code/Chem/Pharm2D.signatures.jpg It would be useful to have an illustration of how the Pharm2D code works in the Getting Started pdf... I'll think about doing that. -greg On Fri, Nov 20, 2009 at 7:07 PM, Markus Kossner <[email protected]> wrote: > Hi Greg, > I am currently working my way through the Pharm2D Modules and have > some Questions: > > 1.) A '2DPharmacophore' is the non-hashed bitstring as described in > the Gobbi Paper cited in the doc files isn't it? > 2.)Does rdkit.Chem.Pharm2D.Generate.Gen2DFingerprint yield the hashed > version described in the paper? > 3.)I obviously have to set up a SignatureFactory being used for the > Fingerprinting? > 4.)What is a 'Signature'? > 5.)Is there any example code I just don't find? > eg calculating a 2DPharmacophore from a mol and using these nice > features like the > rdkit.Chem.Pharm2D.SigFactory.GetBitDescriptionAsText() functions? > > Thanks in advance, > Markus > > > > > > > ------------------------------------------------------------------------------ > Let Crystal Reports handle the reporting - Free Crystal Reports 2008 30-Day > trial. Simplify your report design, integration and deployment - and focus on > what you do best, core application coding. Discover what's new with > Crystal Reports now. http://p.sf.net/sfu/bobj-july > _______________________________________________ > Rdkit-discuss mailing list > [email protected] > https://lists.sourceforge.net/lists/listinfo/rdkit-discuss > ------------------------------------------------------------------------------ Let Crystal Reports handle the reporting - Free Crystal Reports 2008 30-Day trial. Simplify your report design, integration and deployment - and focus on what you do best, core application coding. Discover what's new with Crystal Reports now. http://p.sf.net/sfu/bobj-july _______________________________________________ Rdkit-discuss mailing list [email protected] https://lists.sourceforge.net/lists/listinfo/rdkit-discuss
