Re: [Rdkit-discuss] getting substructure for Morgan fingerprint bit

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

Re: [Rdkit-discuss] getting substructure for Morgan fingerprint bit

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

Re: [Rdkit-discuss] getting substructure for Morgan fingerprint bit

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:

Re: [Rdkit-discuss] getting substructure for Morgan fingerprint bit

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

Re: [Rdkit-discuss] getting substructure for Morgan fingerprint bit

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, >

[Rdkit-discuss] getting substructure for Morgan fingerprint bit

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