Hello,
I am new to rdkit and for the start I want to conver the chemical formula
to SMILES; for example I have 'C16H14O10', how can I get its SMILES?
Thanks
Ali
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Hello rdkit,
This might be trivial but I am beginner and don't know how to do it.
I am building a simple model to predict target property. I have pandas
dataframe (df) whose columns are 'SMILES' and 'Target'.
#calculating the descriptors as below:
llDescp=[name[0] for name in
order.
> The indexes for feature importance must correspond to the order of
> variables (or the order in 'allDescp' of your code), so use these
> variables, you'll get the information that you want.
>
> Sincerely yours,
> Shojiro
>
>
> On Tue, 21 Aug 2018 at 10:34, Ali Eftekhari
Hello all,
I am trying to calculate 3D Descriptors following this publication:
"*Beyond Rotatable Bond Counts: Capturing 3D Conformational Flexibility in
a Single Descriptor"*, Jerome G. P. Wicker and Richard I. Cooper. J. Chem.
Inf. Model. 2016, 56, 2347−2352
I am essentially using the same
= model.feature_importances_
threshold = 5
important_index = np.where(feature_importance > threshold)[0]
important_features = features_list[important_index]
Ali
On Tue, Aug 21, 2018 at 6:51 AM Ali Eftekhari
wrote:
> hi Shojiro,
>
> Thanks for your response but print
> (np.argsort(rfregress.feature_imp
conformer generation step. The descriptor value usually doesn't vary by too
> much.
> >
> > I think you can give the conformer generation a constant random seed if
> you need a reproducible number for nConf20.
> >
> > Regards, Richard
> >
> >
> > On Tue,
tor. However, if you are finding less variability in your particular
> data set, then it might not be such a good discriminator of whatever you're
> trying to discriminate. I wouldn't recommend adopting it as the 'main
> descriptor' until you test whether it's useful.
>
> Regards,
&g
Hello,
This Is it possible to install rdkit with pipenv?
Thanks,
Ali
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Hi Greg, thanks for the info. I hope that is in the roadmap.
Ali
On Tue, Nov 13, 2018 at 7:47 PM Greg Landrum wrote:
> Hi Ali,
>
> At the moment there are no pypi packages for the RDKit and it can only be
> installed using conda
>
> -greg
>
>
> On Tue, Nov 13, 201
Hello,
This might be trivial python question but I am stuck in calculating
the Chem.MolFromSmiles:
My smiles strings are in a pandas DataFrame (df) with SMILES column
(df.SMILES) and I have been calculating the mols (df_mol) by Pandas apply
function as below:
df_mol = df.SMILES.apply( lambda x:
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