Python-centric Cookiecutter for Molecular Computational Chemistry Packages
- cookiecutter
- python-packages
- molecular-sciences
- conda-environment
Repository Index
47,133 repositories indexed
145–168 of 346 · Most stars
A dependency-free cross-platform swiss army knife for PDB files.
- python
- protein
- pdb
- bioinformatics
A C++14-compatible physical units library with no dependencies and a single-file delivery option. Emphasis on safety, accessibility, performance, and developer experience.
- cpp
- cpp14
- cpp14-library
- dimensional-analysis
The fastest automatic differentiation library for C++, with Python bindings. Forward, adjoint and higher-order derivatives, checkpointing, Eigen support and JIT. Reproducible benchmarks against CppAD, Adept and autodiff.
- automatic-differentiation
- aad
- algorithmic-differentiation
- autodiff
Exascale multiphase flow solver — 2025 Gordon Bell Prize Finalist | 200T grid points on 43K+ GPUs
- gpu
- exascale
- cfd
- fortran
Benchmarking analysis of data integration tools
Parsers and algorithms for computational chemistry logfiles
- python
- computational-chemistry
- quantum-chemistry
Multi-Omics Factor Analysis
- multi-omics
- factor-analysis
- mofa
PyKEP is a scientific library providing basic tools for research in interplanetary trajectory design.
- interplanetary
- mission-analysis
- astrodynamics
- aerospace
A model generator for energy system modelling and optimisation (LP/MILP).
- energy
- energy-system
- modelling
- modelling-framework
GEARS is a geometric deep learning model that predicts outcomes of novel multi-gene perturbations
Universal cheminformatics toolkit, utilities and database search tools
- indigo
- bingo
- cheminformatics
- chemistry
Reference mapping for single-cell genomics
- single-cell
- deep-learning
- rna-seq-analysis
- data-integration
The fast Continuous Wavelet Transform (fCWT) is a library for fast calculation of CWT.
- cwt
- matlab
- cpp
- optimization
Pathology Language and Image Pre-Training (PLIP) is the first vision and language foundation model for Pathology AI (Nature Medicine). PLIP is a large-scale pre-trained model that can be used to extract visual and language features from pathology images and text description. The model is a fine-tuned version of the original CLIP model.
- artificial-intelligence
- clip
- pathology
- vision-and-language
Neural networks toolbox focused on medical image analysis
- python
- keras
- convolutional-neural-networks
- brain
Deep Reinforcement Learning for de-novo Drug Design
- deeplearning
- reinforcement-learning
- cheminformatics
- molecular-modeling
Library for multiscale visualization of high-resolution multiplexed bioimaging data on the web. Directly renders Zarr and OME-TIFF.
- hubmap
- imaging
- openmicroscopy
- ome-tiff
A C/C++ header file for fast 32-bit division remainders (and divisibility tests) on 64-bit hardware.
- performance
UCE is a zero-shot foundation model for single-cell gene expression data
pyMOR - Model Order Reduction with Python
- python
- model-reduction
- model-order-reduction
- control-systems
A lightweight library to calculate tensors in Swift, which has similar APIs to TensorFlow's
One open-source modeler for structures, heat and fluids, built from scratch in pure Rust: parametric part in, verified results out. Automatic all-hex and tet meshing, our own nonlinear implicit and explicit FEA, heat transfer and lattice Boltzmann CFD — every result checked against theory. For engineers and AI agents alike. Free, forever.
- cae
- cfd
- computational-mechanics
- explicit-dynamics
OpenAeroStruct is a lightweight tool that performs aerostructural optimization using OpenMDAO.
- openmdao
- optimization
- aerodynamics
- open-source