Multi-stage Riemannian flow matching for physically valid molecular docking, with GNINA scoring, PoseBusters filtering, CLI inference, and benchmarks.
- alphafold3
- docking
- drug-design
- drug-discovery
Repository Index
47,133 repositories indexed
217–240 of 255 · Most stars
Multidimensional array similar to NumPy and NArray
- matrix
- linear-algebra
- colt
- ruby
🛫 Fixed-Point Decimals
- encoding
- numerics
- performance
- go
Qurry (was) a prototype for a functional quantum programming language. It incorporated many aspects of functional programming (Haskell, Clojure), but also took standard design philosophies from C++, Python, and other "traditional" languages. [category: quantum]
DE-9IM spatial predicate library implemented in Javascript.
- de-9im
- spatial
- predicates
- javascript
Numpy like array object for common lisp
Some useful additons for makepkg for archlinux
- archlinux
- bolt
- clang
- gcc
PyTorch implementation of "TGSA: Protein-Protein Association-Based Twin Graph Neural Networks for Drug Response Prediction with Similarity Augmentation"
Nova DSO Tracker is an open-source Flask application for astrophotographers, providing real-time tracking of deep-sky objects' altitude, observability prediction, and integration with Stellarium and SIMBAD databases.
ODE system solver made simple. For IVPs (initial value problems).
- runge-kutta-fehlberg
- runge-kutta
- simulation
- ode-solver
An ordinary differential equation solving library in golang.
- ode
- solving-library
- multivariate
- differential-equations
Data logistics system enabling real-time pathogen surveillance. Built for the Seattle Flu Study.
- postgres
- postgresql
- python
- infectious-disease
Ruby client for interacting with the NASA (POWER) Agroclimatology Web Resource
- solar-radiation
- nasa
- agriculture
- ruby
Satellite prediction library for crystal using the sgp4 model
- sgp4
- crystal
- satellite
- satellite-prediction
An effort to consolidate the needs and plans of individuals and organizations using Common Lisp to meet their numerical and scientific computing needs.
Crystal implementation of "K-Dimensional Tree" and "N-Nearest Neighbors"
- crystal
- k-dimensional
- data-structures
- tree-structure
Coq formalization of algorithms due to Tarjan and Kosaraju for finding strongly connected graph components using Mathematical Components and SSReflect [maintainers=@CohenCyril,@palmskog]
- coq
- mathcomp
- ssreflect
- tarjan-algorithm
Official implementation of JAMIE, Joint variational Autoencoders for Multimodal Imputation and Embedding
- autoencoder
- imputation
- integration
- multimodal
A collection of general utility and mathematical functions for GameMaker Studio 2 (Version 2.3).
mrQA: tools for quality assurance in medical imaging datasets, including protocol compliance
- qa
- mri
- neuroimaging
- niqc
Quartz - A Crystal Modeling & Simulation framework
- quartz
- simulation
- modeling
- pdevs
Coqtail is a library of mathematical theorems and tools proved inside the Coq proof assistant. Results range mostly from arithmetic to real and complex analysis. [maintainer=@jmadiot]
- coq
- complex-analysis
- real-analysis
Realtime Weather and Earthquake alerts in Neovim
UV-first benchmark for protein-ligand docking with reproducible annotation, pocket similarity, and HPC workflows.
- benchmark
- bioinformatics
- cheminformatics
- computational-chemistry