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
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
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
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
4 matches
Mail list logo