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KNIME Pharmacophore

A plugin for the KNIME workflow system that adds a Pharmacophore data type and nodes to read, write, and align them.

Workflow technologies

Java

KNIME PLANTS

A node for the KNIME workflow system that allows you to use the PLANTS protein-ligand docking algorithm.

Workflow technologies

Java
HTML

KNIME Python node archetype

Want to write your own KNIME node wrapping a Python library. Then use the KNIME Python node archetype to generate a node skeleton repository with sample code

Big data
Workflow technologies

Java
Python

KNIME Python wrapper

If you are developing a KNIME node which calls some Python code, then the KNIME Python wrapper can help you.

Workflow technologies

Java
Python

KNIME Silicos-it nodes

A node for the KNIME workflow systems that allows you to use the Silicos-it software to filter or align molecules.

Workflow technologies

Java

SyGMa

SyGMa provides fast and lightweight predictions of human metabolites to support discovery scientists design better and safer drugs

Workflow technologies

Python

3D-e-Chem Virtual Machine

A freely available Virtual Machine encompassing tools, databases, and workflows for cheminformaticians, including new resources developed for ligand binding site comparisons and GPCR research.

Inter-operability & linked data
Workflow technologies

Shell
Smarty

adhtools

Use adhtools for analyzing Arabic corpora.

Text analysis & natural language processing
Visualization
Workflow technologies

Jupyter Notebook
Python
Common Workflow Language
+ 1

AMUSE

Combine existing numerical codes in an easy to use Python framework. With AMUSE you can simulate objects such as star clusters, proto-planetary disks and galaxies.

High performance computing
Multi-scale & multi model simulations
Workflow technologies

AMPL
C
Fortran
+ 25

APE (Automated Pipeline Explorer)

A command line tool and Java API for the automated exploration of possible computational pipelines (scientific workflows) from large collections of computational tools.

Java
Program synthesis
Workflow technologies

Java
TeX
ANTLR

i-VRESSE bartender

Bartender is a middleware web service to schedule jobs on various infrastructures.

Workflow technologies

Python
Dockerfile
Mako

Cerise

Cerise is a service for running CWL workflows on HPC resources. You add software, tool descriptions, and connection information, then your user runs workflows whenever they want.

High performance computing
Optimized data handling
Workflow technologies

Python
Common Workflow Language
Dockerfile
+ 2