Re: [Rdkit-discuss] How does rdkit cartridge work?

2020-01-26 Thread Greg Landrum
ue for me just an obeservation).So from that point I can > see and understand the need for using a custom fingerprint for the > screenout step. > > Best Regards, > > Thomas > -- > *Von:* Greg Landrum > *Gesendet:* Samstag, 25. Januar 2020 06:11

Re: [Rdkit-discuss] How does rdkit cartridge work?

2020-01-26 Thread Thomas Strunz
screenout step. Best Regards, Thomas Von: Greg Landrum Gesendet: Samstag, 25. Januar 2020 06:11 An: Chicago Ji Cc: rdkit-discuss Betreff: Re: [Rdkit-discuss] How does rdkit cartridge work? Hi Changge, On Fri, Jan 24, 2020 at 5:14 PM Chicago Ji mailto:chica

Re: [Rdkit-discuss] How does rdkit cartridge work?

2020-01-26 Thread Tim Dudgeon
Greg is too modest to mention it, but he recently blogged on performance aspects of the cartridge which covers many aspects of how it works: http://rdkit.blogspot.com/2020/01/some-thoughts-on-performance-of-rdkit.html On 25/01/2020 05:11, Greg Landrum wrote: Hi Changge, On Fri, Jan 24, 2020

Re: [Rdkit-discuss] How does rdkit cartridge work?

2020-01-24 Thread Greg Landrum
Hi Changge, On Fri, Jan 24, 2020 at 5:14 PM Chicago Ji wrote: > > I find that rdkit cartridge is quite efficient in substructure searching. > Glad to hear that! :-) > Is there any paper or similar paper that describes things behind rdkit > cartridge? > No, just the documentation. > For