WebGL accelerated JavaScript molecular graphics library
- molecular-graphics
- molecular-modeling
- computational-biology
- computational-chemistry
Repository Index
47,133 repositories indexed
25–48 of 119 · Most stars
A coupling library and ecosystem for partitioned multi-physics and multi-scale simulations, including surface and volume coupling.
- multi-physics
- fluid-structure-interaction
- high-performance-computing
- conjugate-heat-transfer
Unknown Horizons Godot Engine Port
- simulation
- strategy
- game-development
- godot
Scientific-grade astronomy routines for Python
Polygonal Surface Reconstruction from Point Clouds (C++ & Python)
- surface-reconstruction
- urban-modeling
- urban-reconstruction
- primitive-extraction
An axiom-free formalization of category theory in Coq for personal study and practical work
- category-theory
- coq
- monad
- profunctor
3D medical imaging reconstruction software
- dicom
- dicom-viewer
- magnetic-resonance-imaging
- medical-image-processing
Python package for graph neural networks in chemistry and biology
- deep-learning
- graph-neural-networks
- dgl
- cheminformatics
A PyTorch and TorchDrug based deep learning library for drug pair scoring. (KDD 2022)
- deep-learning
- pytorch
- deep-chemistry
- graph-neural-network
Throw in the towel.
- dotnet
- towel
- csharp
- library
OpenChem: Deep Learning toolkit for Computational Chemistry and Drug Design Research
Tasks Assessing Protein Embeddings (TAPE), a set of five biologically relevant semi-supervised learning tasks spread across different domains of protein biology.
- deep-learning
- protein-sequences
- protein-structure
- semi-supervised-learning
Chainer Chemistry: A Library for Deep Learning in Biology and Chemistry
RBDL is a C++ library that contains some essential and efficient rigid body dynamics algorithms such as the Articulated Body Algorithm (ABA) for forward dynamics, Recursive Newton-Euler Algorithm (RNEA) for inverse dynamics, the Composite Rigid Body Algorithm (CRBA) for the efficient computation of the joint space inertia matrix and is also able to compute forward dynamics with external contact constraints and collision impulses. Furthermore it has some basic support for forward and inverse kinematics.
- articulated-body-algorithm
- inverse-dynamics
- forward-dynamics
- multi-body-dynamics
⚗ A package useful for chemistry written in Python
- chemistry
- physical-chemistry
- chemical-kinetics
- chemical-formulas
A Swift micro library for generating Sunrise and Sunset times on device, requiring no network access.
- swift
- sunrise
- sunset
- ios
The Chemistry Development Kit
- code4lib
- chemistry
- java
- cheminformatics
Model layer for Meteor
- javascript
- astronomy
- meteor
- schema
Main yt repository
- data
- visualization
- analysis
- python
Molecular Processing Made Easy.
- python
- molecule
- rdkit
- drug-discovery
A Python platform to perform parallel computations of optimisation tasks (global and local) via the asynchronous generalized island model.
- optimization
- optimization-algorithms
- optimization-methods
- optimization-problem
Benchmarks for generative chemistry
A Euclidean diffusion model for structure-based drug design.
- ddpm
- drug-design
- equivariance
- generative-model
bert-loves-chemistry: a repository of HuggingFace models applied on chemical SMILES data for drug design, chemical modelling, etc.
- huggingface
- bert
- chemical-modelling
- chemical-smiles-data