Naeem,
On Sun, Mar 6, 2016 at 12:02 PM, Naeem Attari wrote:
>
> I am actually interested in the structural fragment that depict the
> fingerprint bit.
>
> @Greg: I have seen that blog earlier. We learn a lot from your blogs. That
> code can get me the smiles with explicit bond order and hydroge
Thank you all for replies,
@Peter: I thought smarts could give additional information of substructure
regarding its environment and bond order
I am actually interested in the structural fragment that depict the
fingerprint bit.
@Greg: I have seen that blog earlier. We learn a lot from your blo
Hi,
Useful code for generating the SMARTS for a Morgan bit (originally written
by Nadine Schneider) was part of a recent RDKit blog post.
Look at input [20] here:
http://rdkit.blogspot.ch/2016/02/morgan-fingerprint-bit-statistics.html
You can grab the notebook itself here:
https://github.com/gregl
He might want the hydrogen counts specified to block unwanted substitutions?
Dave
> On 6 Mar 2016, at 03:38, Peter S. Shenkin wrote:
>
> Just curious here
>
> Since every SMILES is a valid SMARTS,
> How do you want the SMARTS to differ from the SMARTS the SMILES already is?
> What would b
Just curious here
Since every SMILES is a valid SMARTS,
- How do you want the SMARTS to differ from the SMARTS the SMILES
already is?
- What would be the advantage if you could do so?
Thanks,
-P.
On Sat, Mar 5, 2016 at 8:40 PM, Naeem Attari wrote:
> Hi,
>
> I was wondering if the
Hi,
I was wondering if there is any way to get the substructure for the bits of
Morgan fingerprint as follows
[dx.doi.org/10.1021/ci2001583 |J. Chem. Inf. Model. 2011, 51, 1447–1456]
though I am able to get the smiles for the bits by
Chem.MolFragmentToSmiles, i think it would be more informative/
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