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As we know, SMILES usually expressed as 'CCNOCCN', but in your data ,what does '9|12|45|67' mean, how can we tran the SMILES to this
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**Describe the bug**
The standard invariants used for the Morgan fingerprint take non-standard isotopes into account. However, the output for 13C is the same, because the difference in molecular mass…
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I'm currently working with fingerprints calculation in molecular dynamics trajectories.
To do this I need to convert protein and ligand in a pdb file for every single frame, and then reopen every fil…
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Hi, thanks for an excellent project!
Computing molecular fingerprints with RDKit at scale is challenging, so we made `scikit-fingerprints`, a scikit-learn compatible library: https://github.com/sci…
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Hi!
I'd like to express our gratitude for the project you've provided, from which we've gained significant insights.
We've encountered an issue during our use of SIRIUS for calculating CSI:FingerID.…
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Hello,
I was wondering about the correct usage of `do.typing()`, `do.aromaticity()` and `do.isotopes()` before calculating the fingerprints of a molecules parsed from its SMILES using `parse.smiles…
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splitting #5 into two tickets.
Come up with categorisation of discriptors.
Come up with a clever way to store these categorisations.
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I think an updated readme will help to see how different components are connected, even if the structure of the project might change. I'll volunteer to do this since it will help me get a better sense…
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DeepChem has a number of featurization methods implemented in `dc.feat`. However, there does not exist yet a good tutorial that explains these various featurization methods. There are a lot of featuri…
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Hey there :wave:
I think this project is neat and I have some free time. Anything you would like added? Substructure search? Fingerprints?
bddap updated
3 years ago