Open source code for AlphaFold 2.
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AlphaFold 3 inference pipeline.
Qiskit is an open-source SDK for working with quantum computers at the level of extended quantum circuits, operators, and primitives.
- quantum-computing
- qiskit
- sdk
- quantum-programming-language
Python framework for creating, editing, and running Noisy Intermediate-Scale Quantum (NISQ) circuits.
- nisq
- quantum-algorithms
- quantum-computing
- cirq
POT : Python Optimal Transport
- optimal-transport
- numerical-optimization
- machine-learning
- emd
Optax is a gradient processing and optimization library for JAX.
Spearmint Bayesian optimization codebase
A Python library for quantum programming using Quil.
- forest
- quil
- quantum-computing
- quantum-programming
Python package for graph neural networks in chemistry and biology
- deep-learning
- graph-neural-networks
- dgl
- cheminformatics
In-memory nucleotide sequence k-mer counting, filtering, graph traversal and more
- dna
- k-mer
- python
- bloom-filter
Molecular Processing Made Easy.
- python
- molecule
- rdkit
- drug-discovery
Iterative Linear Quadratic Regulator with auto-differentiatiable dynamics models
- trajectory-optimization
- differential-dynamic-programming
- theano
- dynamics-models
Quantum Computer Library for Everyone
- quantum
- python
- quantum-computing
- quantum-algorithms
Molecule Validation and Standardization
- rdkit
- python
- chemistry
- cheminformatics
Python package for image-based profiling
- cytominer
- microscopy
- morphological-profiling
- python
Auto-QChem is an automated workflow for the generation and storage of DFT calculations for organic molecules.
- cheminformatics
- dft-calculations
- automation
- feature
A strongly-typed genetic programming framework for Python
- python
- ipynb
- genetic-programming
- framework
Python Frontend to Algorithms of the Algorithm Engineering Group Heidelberg
- combinatorial-optimization
- community-detection
- dynamic-graphs
- edge-orientation
Fast, deterministic cell-type deconvolution for million-bin spatial transcriptomics
- bioinformatics
- cell-type-deconvolution
- computational-biology
- deconvolution
mrQA: tools for quality assurance in medical imaging datasets, including protocol compliance
- qa
- mri
- neuroimaging
- niqc