Natural Sciences & Engineering
nanomesh
Python workflow tool for generating meshes from 2D and 3D microscopy image data
- Image processing
- Visualization
- Workflow technologies
- Jupyter Notebook
- Python
- Shell
- + 1
nanopub
The nanopub library provides a high-level, user-friendly python interface for searching, publishing and retracting nanopublications.
- Inter-operability & linked data
- Python
- Shell
- Batchfile
NNPDF
Fitting proton substructure to observation data using neural networks
- Machine learning
- Python
- Jupyter Notebook
- C
- + 5
Noodles
Task-based parallel programming model in Python that offers the same intuitive interface when running complex workflows on your laptop or on large computer clusters.
- High performance computing
- Workflow technologies
- Jupyter Notebook
- Python
- Shell
- + 2
pdb2sql
Fast and versatile Python package that leverages SQL queries to parse, manipulate and process biomolecular structure files. The structure files should be in the PDB format and are available on www.rcsb.org.
- Big data
- Optimized data handling
- Python
- TeX
- Makefile
PROTEUS
PROTEUS is a Python framework that simulates the coupled evolution of the atmospheres and interiors of rocky planets.
- Exoplanets
- model coupling
- Python
- Jupyter Notebook
- Julia
- + 1
PSSMGen
Generates consistent PSSM and PDB files for protein-protein complexes
- Big data
- High performance computing
- Optimized data handling
- Python
- Makefile
PyELSEPA
Python wrapper for ELSEPA, a numeric code for computing elastic scattering cross-sections for electrons and positrons off neutral atoms.
- Python
- Dockerfile
qalcore
Core Library of the Quantum Application Lab
- python
- Quantum Computing
- Jupyter Notebook
- Python
- Shell
qc2
Quantum Computing for Quantum Chemistry
- quantum chemistry
- Quantum Computing
- Jupyter Notebook
- Python
- Shell
QMCBlip
QMCBlip allows to couple Quantum Monte Carlo Simulations with Machine Learning Force Fields to accelerate Molecular Dynamics simulations
- Python
QMCTorch
Use and design neural network ansatz wave function for real-space quantum Monte Carlo simulations of molecular systems.
- Computational Chemistry
- GPU
- High performance computing
- + 2
- Python
- TeX