Sloc, Cloc and Code: scc is a very fast accurate code counter with complexity calculations and COCOMO estimates written in pure Go
- sloccount
- cloc
- complexity
- tokei
Repository Index
47,133 repositories indexed
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Official repository for the Boltz biomolecular interaction models
- binding-prediction
- drug-discovery
- protein-structure
Public development project of the LAMMPS MD software package
- molecular-dynamics
- lammps
- simulation
- kokkos
BLAS-like Library Instantiation Software Framework
- blis
- blas
- blas-libraries
- linear-algebra
High-performance C++ multibody dynamics/physics library for simulating articulated biomechanical and mechanical systems like vehicles, robots, and the human skeleton.
- multibody-dynamics
- physics-engine
- physics-simulation
- robotics
Message Passing Neural Networks for Molecule Property Prediction
- machine-learning
- chemistry
- neural-networks
- drug-discovery
CasADi is a symbolic framework for numeric optimization implementing automatic differentiation in forward and reverse modes on sparse matrix-valued computational graphs. It supports self-contained C-code generation and interfaces state-of-the-art codes such as SUNDIALS, IPOPT etc. It can be used from C++, Python, Matlab/Octave, Julia or Javascript
- optimization
- nonlinear
- derivatives
- code-generation
Chai-1, SOTA model for biomolecular structure prediction
Implementation of DiffDock: Diffusion Steps, Twists, and Turns for Molecular Docking
- diffusion-models
- docking
- binding
- computational-biology
Biological foundation modeling from molecular to genome scale
Owl - OCaml Scientific Computing @ https://ocaml.xyz
- matrix
- linear-algebra
- ndarray
- statistical-functions
Official Repository for the Uni-Mol Series Methods
- molecular-modeling
- pre-trained-model
- pretraining
- deep-learning
Fast Clojure Matrix Library
WebGL accelerated JavaScript molecular graphics library
- molecular-graphics
- molecular-modeling
- computational-biology
- computational-chemistry
Molecular Sets (MOSES): A Benchmarking Platform for Molecular Generation Models
- machine-learning
- generative-models
- drug-discovery
- benchmark
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
Public/backup repository of the GROMACS molecular simulation toolkit. Please do not mine the metadata blindly; we use https://gitlab.com/gromacs/gromacs for code review and issue tracking.
Open-source cross-platform symbolic algebra library for C# and F#. Can be used for both production and research purposes.
- csharp
- algebra
- integration
- latex
Python package for graph neural networks in chemistry and biology
- deep-learning
- graph-neural-networks
- dgl
- cheminformatics
An open library for the analysis of molecular dynamics trajectories
- molecular-dynamics
- python
- mdtraj
- rmsd
A Go package for engineering organisms.
- synthetic-biology
- synbio
- genetic-engineering
- molecular-biology
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
:1234: Bits, bytes and general-purpose calculator
- storage
- storage-unit-converter
- command-line
- standalone
Module for statistical learning, with a particular emphasis on time-dependent modelling
- machine-learning
- python
- point-process
- optimization