Support macromolecules in ket format

epam / Indigo

Universal cheminformatics toolkit, utilities and database search tools

http://lifescience.opensource.epam.com

Apache License 2.0

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Open AlexanderSavelyev opened 1 year ago

AlexanderSavelyev commented 1 year ago

Background. Indigo should support macromolecules in KET format

Solution

Update ket-schema. Add monomers, groups, macromolecules, connections. All features of HELM 2.0 should be covered.

even1024 commented 1 year ago

Example of simple peptide in KET-format and corresponding mol-representation. peptide_example.zip