JonasSchaub/Ertl-FG-for-COCONUT

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GNU Lesser Genera...
Created almost 5 years ago
Updated about 1 year ago

JonasSchaub/Ertl-FG-for-COCONUT

JonasSchaub

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Ertl Functional Groups for the COlleCtion of Open NatUral producTs (COCONUT)

SugarRemoval

The Sugar Removal Utility - An algorithmic approach for in silico removal of circular and linear sugars from molecular structures.

GlycosylationStatistics

Systematic detection of sugar moieties in COCONUT using the Sugar Removal Utility

Jupyter Notebook

AlkylFragmentationAlgorithm

An algorithm for dissecting diverse alkyl fragments into defined smaller subunits.

ChemicalStructureCuration

Utilities for chemical structure curation and registration workflows based on the Chemistry Development Kit (CDK)

ART2a-Clustering-for-Java

Implementation of the ART2a fingerprint clustering algorithm in Java.

scaffold-graph-vis

Basic utilities for visualising cdk-scaffold graphs using GraphStream

FragmentFingerprints

A library to generate fingerprints for molecular structures based on a set of fragments