#264: #264: Bio: RDKit descriptors

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#264: #264: Bio: RDKit descriptors #264

Open nikolay-alemasov opened 2 years ago

nikolay-alemasov commented 2 years ago

Add RDKit descriptors calculated from SMILES generated from peptide sequence.

[x] Calculate SMILES for sequence column.
[ ] Use RDKit on calculated SMILES to get descriptors.
[ ] Add "Peptides" top menu to place these descriptors features into.

skalkin commented 1 year ago

@StLeonidas Not sure if we still need it, please figure it out :)

StLeonidas commented 1 year ago

@skalkin , we still need it. It was not possible till the 'Macromolecules' approach was initiated. It will be done when tools for monomers are available.

dnillovna commented 4 months ago

This issue has been mirrored in Jira: https://reddata.atlassian.net/browse/GROK-14778

dnillovna commented 2 weeks ago

This issue has been mirrored in Jira: https://reddata.atlassian.net/browse/GROK-16040