Re: [Rdkit-discuss] RDKit fingerprint enhancement request

2013-03-12 Thread Jameed Hussain
3 04:48 To: Jameed Hussain Cc: rdkit-discuss@lists.sourceforge.net Subject: Re: [Rdkit-discuss] RDKit fingerprint enhancement request Dear Jameed, On Mon, Mar 11, 2013 at 7:10 PM, Jameed Hussain wrote: > > > I remember chatting to you at the UGM about this. It works okay - but > it i

Re: [Rdkit-discuss] RDKit fingerprint enhancement request

2013-03-11 Thread Greg Landrum
Dear Jameed, On Mon, Mar 11, 2013 at 7:10 PM, Jameed Hussain wrote: > > > I remember chatting to you at the UGM about this. It works okay – but it is > slow (as you need to generate an fp for every atom you need the partial fp > for) and can suffer from issues related to symmetry. Hence, I was w

[Rdkit-discuss] RDKit fingerprint enhancement request

2013-03-11 Thread Jameed Hussain
Hi Greg, I've just finished writing a algorithm that I have been (slowly) porting over from Daylight. The algorithm involves calculating the partial fingerprint (http://www.daylight.com/dayhtml/doc/man/man3/dt_fp_partfp.html) of every atom in a given molecule. RDKit does not have this functiona