Thanks again Greg. Cheers Jameed
-----Original Message----- From: Greg Landrum [mailto:[email protected]] Sent: 08 September 2012 08:04 To: Jameed Hussain Cc: [email protected] Subject: Re: [Rdkit-discuss] Topological Fingerprints On Tue, Sep 4, 2012 at 10:28 AM, Jameed Hussain <[email protected]> wrote: > > I noticed the default topological fingerprint has the attribute: > > branchedPaths=True > > > > If I turn this to false, am I likely to see a speed up in the > topological fingerprint generation process ? Yes: If you use only non-branched paths (as Daylight does), the fingerprinting should be faster. > If so, how do I do that from python ? like this: In [8]: fp1=Chem.RDKFingerprint(m,branchedPaths=False) -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
