🔩 Like builtins, but boltons. 250+ constructs, recipes, and snippets which extend (and rely on nothing but) the Python standard library. Nothing like Michael Bolton.
- python
- utilities
- cache
- data-structures
Repository Index
47,133 repositories indexed
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Official git repository for Biopython (originally converted from CVS)
- python
- bioinformatics
- genomics
- biopython
Official repository for the Boltz biomolecular interaction models
- binding-prediction
- drug-discovery
- protein-structure
C++ implementation of the Python Numpy library
- python
- numpy
- c-plus-plus
- numerical-analysis
Trainable, memory-efficient, and GPU-friendly PyTorch reproduction of AlphaFold 2
- pytorch
- protein-structure
- alphafold2
Chai-1, SOTA model for biomolecular structure prediction
Open-Source Quantum Chemistry – an electronic structure package in C++ driven by Python
- quantum-chemistry
- c-plus-plus
- python
- computational-chemistry
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
Throw in the towel.
- dotnet
- towel
- csharp
- library
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
A Euclidean diffusion model for structure-based drug design.
- ddpm
- drug-design
- equivariance
- generative-model
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
ChEMBL database structure pipelines
Open Parser for Systematic IUPAC Nomenclature. Chemical name to structure conversion
A library of abstract interfaces for mathematical structures in Coq [maintainer=@spitters,@Lysxia]
- coq-library
- typeclasses
- mathematics
- coq
LLM for Drug Editing, ICLR 2024
- chatgpt
- conversation
- drug
- drug-discovery
TransformerCPI: Improving compound–protein interaction prediction by sequence-based deep learning with self-attention mechanism and label reversal experiments(BIOINFORMATICS 2020) https://doi.org/10.1093/bioinformatics/btaa524
- self-attention
- compound-protein-interaction
- transformercpi
- structure-free-virtual-sreening
Chemical 2D structure editor application/applet based on the Chemistry Development Kit
- blueobelisk
- java
- chemistry
Graph data structures with multiple heterogeneous metadata for Graphs.jl.
- graph
- graphs
- metadata
- juliagraphs
An Erlang implementation of the R*-tree spacial data structure
R COBOL DI (Data Integration) Package : Import COBOL CopyBook data files directly into R as properly structured data frames.
- r
- data-science
- dataframe
- data-frames
UV-first benchmark for protein-ligand docking with reproducible annotation, pocket similarity, and HPC workflows.
- benchmark
- bioinformatics
- cheminformatics
- computational-chemistry
Simple, reliable .NET libraries covering numbers, geometry and data structures
- collections
- geometry
- numerics
- csharp
DetecDiv provides a comprehensive set of tools to analyze time microscopy images using deep learning methods. The software structure is such that data can be processed either at the command line or using a graphical user-interface. Detecdiv classification models include : image classification and regression, semantic segmentation, LSTM networks to analyze data and image timeseries.