[Rdkit-discuss] MACCS SMARTS pattern definitions

2011-05-26 Thread Andrew Dalke
RDKit implements the MACCS keys as a set of SMARTS patterns, plus a few bits coded by hand. I don't know how much people know the impact of this on the other free software projects. OpenBabel and CDK both use copies of the RDKit definitions for their own MACCS keys. While I've seen earlier

Re: [Rdkit-discuss] MACCS SMARTS pattern definitions

2011-05-26 Thread Greg Landrum
Hi Andrew, I'm going to divide this into pieces in order to be able to answer in a reasonable amount of time. I'll do clarifying questions and quick answers in this one. On Thu, May 26, 2011 at 4:02 PM, Andrew Dalke da...@dalkescientific.com wrote: RDKit implements the MACCS keys as a set of

Re: [Rdkit-discuss] MACCS SMARTS pattern definitions

2011-05-26 Thread Greg Landrum
Hi Andrew, Second part of my response. On Thu, May 26, 2011 at 4:02 PM, Andrew Dalke da...@dalkescientific.com wrote: * Bit 2 is  #2:('[#103,#104,#105,#106,#107,#106,#109,#110,#111,#112]',0),  # ISOTOPE Not complete   2:('[#103,#104]',0),  # ISOTOPE Not complete I assume the comment is

Re: [Rdkit-discuss] MACCS SMARTS pattern definitions

2011-05-26 Thread Greg Landrum
And now a more philosophical point about this. On Thu, May 26, 2011 at 4:02 PM, Andrew Dalke da...@dalkescientific.com wrote: RDKit implements the MACCS keys as a set of SMARTS patterns, plus a few bits coded by hand. I don't know how much people know the impact of this on the other free