Explore @3D-e-Chem Open Source projects

3D-e-Chem NLeSC project (@3D-e-Chem)

3D-e-Chem

Stars
92
Global Org. Rank 60,203 (Top 20 %)
Registered about 9 years ago
Most used languages

Java
52.9 %

Python
29.4 %

HTML
5.9 %

TypeScript
5.9 %

Shell
5.9 %
Location 🇳🇱 Netherlands
Country Total Rank 3,616
Country Ranking

Shell
481

Java
536

Python
1,115

HTML
1,880

TypeScript
2,188

kripo

Command line tool to generate Kripo fingerprints from Protein Data Bank files.

3D-e-Chem-VM

Virtual machine with all software and sample data to run 3D-e-Chem Knime workflows

sygma

A python library for prediction of drug metabolites

kripodb

Library to interact with Kripo fragment, fingerprint and similarity data files.

workflows

KNIME workflows developed in project using nodes developed in project.

rdkit-react

Script to perform reactions on molecules using RDKIT

tycho-knime-node-archetype

Maven archetype for Knime node extension

knime-klifs

Knime nodes to interact with KLIFS

knime-molviewer

KNIME node which launches a web browser with moleculer viewer powered by webgl

knime-plants

KNIME nodes to configure, run and analyze PLANTS protein-ligand docking

knime-gpcrdb

GPCRDB nodes for Knime

knime-node-collection

KNIME feature for all 3D-e-Chem nodes

molviewer-tsx

Visualize protein with it's natural ligand and candidates

3D-e-Chem.github.io

knime-testflow

Test Knime workflows from a Junit test.

knime-silicos-it

KNIME nodes and example workflows for software made by Silicos-it, ie. align-it, shape-it

knime-python-wrapper

Utilities for development of KNIME nodes calling Python scripts.

snooker-alignment

Scripts to generate a GPCR multiple sequence alignment

knime-pharmacophore

KNIME nodes to read/write pharmacophore files