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Chemistry Development Kit

Open Source cheminformatics library.

Cheminformatics
Chemistry
Computational Chemistry

Java
Pawn
HTML

820

Parallel Ice Sheet Model (PISM)

An open-source modelling framework for ice sheets and glaciers

C++
geophysics
Glacier
+ 5

C++
Python
CMake
+ 9

500

ESMValTool

The Earth System Model eValuation Tool is a community diagnostics and performance metrics tool for the evaluation of Earth System Models that allows for routine comparison of models and observations.

Big data
Optimized data handling
Visualization
+ 1

NCL
Python
R
+ 6

239

Parcels

Parcels (Probably A Really Computationally Efficient Lagrangian Simulator) is a set of Python classes and methods to create customisable particle tracking simulations using output from Ocean Circulation models. Parcels can be used to track passive and active particulates such as plastic and fish.

lagrangian-ocean-modelling
ocean-circulation-models
particles

Python
C

123

GGIR

Converts raw data from wearables into insightful reports for researchers investigating human daily physical activity and sleep.

Big data

120

BridgeDb Java

Java library for identifier mapping

Data
persistent identifiers

Java
Perl
Shell
+ 4

117

spec2vec

spec2vec is a novel similarity measure for comparing mass spectrometry data, which learns peak representations using Word2Vec.

Machine learning
Text analysis & natural language processing

Python
Batchfile
Makefile

Kernel Tuner

Kernel Tuner greatly simplifies the development of highly-optimized and auto-tuned CUDA, OpenCL, and C code, supporting many advanced use-cases and optimization strategies that speed up the auto-tuning process.

Big data
GPU
High performance computing
+ 3

Python

Scholia

Graphical User Interface around Wikidata that uses SPARQL to collect data

Wikidata

JavaScript
Python
HTML
+ 3

ESMValCore

ESMValTool Core: core functionalities and driver for ESMValTool, a community diagnostic and performance metrics tool for routine evaluation of Earth System Models in CMIP.

Big data
Optimized data handling
Visualization
+ 1

Python
Jupyter Notebook
HTML
+ 5

GrainLearning

GrainLearning is a Bayesian uncertainty quantification and propagation toolbox for simulations of granular materials. It is primarily used to infer and quantify parameter uncertainties in computational models from observation data (i.e. inverse analyses or data assimilation).

Bayesian Inference
Data assimilation
Machine learning
+ 2

Jupyter Notebook
Python
PureBasic
+ 1

Glotaran

Glotaran: A Java-Based Graphical User Interface for the R Package TIMP

global analysis
target analysis
time-resolved spectroscopy

Java
HTML