Thanks Greg. I'll look forward to the functionality in the new release. Cheers Jameed
-----Original Message----- From: Greg Landrum [mailto:[email protected]] Sent: 08 September 2012 08:00 To: Jameed Hussain Cc: [email protected] Subject: Re: [Rdkit-discuss] partial fingerprint Dear Jameed, On Thu, Sep 6, 2012 at 1:05 PM, Jameed Hussain <[email protected]> wrote: > > I was wondering if it's possible to implement the function in RDKit > with the current functionality and how difficult its likely to be. > Having a quick think about the likely algorithm to generate it - I > would need to generate all the path/sub-graphs of the input molecule, > loop through these to see which contain the atom/bond I'm interested > in. The relevant paths/subgraphs would then need to be put through the > hashing method to generate the bits set for the partial fingerprint > for the atom/bond. I'm sure there are other (more clever) ways to > generate the partial FP but that was the obvious way I could think of. > Would this be possible with the current RDKit functionality (from > python - unfortunately my python is much better than my C++) ? Or can > anyone think of a way to generate a partial fp for an atom in a molecule > using the existing RDKit functionality ? > The functionality is already there for some of the fingerprint types (Morgan, atom-pair, topological-torsion), but it's missing for the "daylight-like" RDKit fingerprint. That should be an easy one for me to add for the next release (coming in October). -greg ________________________________ This e-mail was sent by GlaxoSmithKline Services Unlimited (registered in England and Wales No. 1047315), which is a member of the GlaxoSmithKline group of companies. The registered address of GlaxoSmithKline Services Unlimited is 980 Great West Road, Brentford, Middlesex TW8 9GS. ------------------------------------------------------------------------------ Live Security Virtual Conference Exclusive live event will cover all the ways today's security and threat landscape has changed and how IT managers can respond. Discussions will include endpoint security, mobile security and the latest in malware threats. http://www.accelacomm.com/jaw/sfrnl04242012/114/50122263/ _______________________________________________ Rdkit-discuss mailing list [email protected] https://lists.sourceforge.net/lists/listinfo/rdkit-discuss
