Dear TJ,
On Mon, Dec 27, 2010 at 11:41 PM, TJ O'Donnell wrote:
> I was surprised that, using topological fingerprints, the tanimoto
> similarity between benzene and toluene is 0.32
> Examining the fp bits, I can see why. But I don't understand why so
> many paths are repeated for toluene.
> To m
Hi, Greg,
Thank you for your quick reply.
I've been using RDKit since your poster presentation in SHEF2010. RDKit is
very powerful and light cheminformaticsn tool.
I hope the function is available in the next spring.
Best,
Takanori Ohgaru.
2010/12/27 17:54 "Greg Landrum" :
Hi,
2010/12/27 大軽 貴典
I was surprised that, using topological fingerprints, the tanimoto
similarity between benzene and toluene is 0.32
Examining the fp bits, I can see why. But I don't understand why so
many paths are repeated for toluene.
To my way of thinking, paths that trace the same types of atoms should
not be c
HI Greg
Thanks for the quick reply. Sure enough, the latest version of rdkit
fixes the problem I was having.
I should have tried that first! Now that I have the build issues
worked out, a svn update
and make install is pretty quick.
TJ
On Sun, Dec 26, 2010 at 8:31 PM, Greg Landrum wrote:
> Hi
Hi,
2010/12/27 大軽 貴典 :
>
> I use RDkit RDKit_2010_09_01
>
> I've got ECFP_X-like Morgan fingerprint of compounds.
> The following code is an example.
>
> fp = rdMolDescriptors.GetMorganFingerprint(m,4)
> dic = fp.GetNonzeroElements()
> for key in dic:
>
> I would like to know which fragment corres
I use RDkit RDKit_2010_09_01
I've got ECFP_X-like Morgan fingerprint of compounds.
The following code is an example.
fp = rdMolDescriptors.GetMorganFingerprint(m,4)
dic = fp.GetNonzeroElements()
for key in dic:
I would like to know which fragment corresponds to each key.
Is there any methods to
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