Dear all,
I'm planning to add an RD file parser to the RDKit, but I'm having a
difficult time finding a good public source of RD files to use for
testing. The only thing I've managed to find so far is EBI's RHEA
(http://www.ebi.ac.uk/rhea//home.xhtml). This has a large number of
reactions, but the
Hi Greg,
> My reading of the SMARTS theory manual
> (http://www.daylight.com/dayhtml/doc/theory/theory.smarts.html) says
> that [0*] means "any atom with a mass of 0", so [!0*] would be "any
> atom that doesn't have a mass of 0". What am I missing?
In the Daylight, OpenEye, and OpenBabel data mod
On May 27, 2011, at 6:01 AM, Greg Landrum wrote:
> And now a more philosophical point about this.
...
> The idea of the MACCS keys is simple: a limited set of structural keys
> that can be used to speed up substructure searches and which have
> since been (ab)used for chemical similarity. It see
On Fri, May 27, 2011 at 12:23 PM, Andrew Dalke
wrote:
> Hi Greg,
>
>> My reading of the SMARTS theory manual
>> (http://www.daylight.com/dayhtml/doc/theory/theory.smarts.html) says
>> that [0*] means "any atom with a mass of 0", so [!0*] would be "any
>> atom that doesn't have a mass of 0". What a
On May 27, 2011, at 1:25 PM, Greg Landrum wrote:
> That is definitely wrong according to the Daylight theory manual:
> "Isotopic specifications are indicated by preceding the atomic symbol
> with a number equal to the desired integral atomic mass.
Yes, and I think they are being imprecise, but sin
On Fri, May 27, 2011 at 3:47 PM, Andrew Dalke wrote:
> On May 27, 2011, at 1:25 PM, Greg Landrum wrote:
>> That is definitely wrong according to the Daylight theory manual:
>> "Isotopic specifications are indicated by preceding the atomic symbol
>> with a number equal to the desired integral atomi
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