The official sources for the RDKit library
- cheminformatics
- c-plus-plus
- python
- rdkit
Repository Index
47,133 repositories indexed
1–12 of 12 · Most stars
Gazebo database of SDF models. This is a predecessor to https://app.gazebosim.org
- gazebo
- simulation
- robot-simulation
- robotics
SCENIC is an R package to infer Gene Regulatory Networks and cell types from single-cell RNA-seq data.
Official repository for the ProteinGym benchmarks
- benchmark
- computational-biology
- protein
- protein-design
An interactive book about the Riemann problem for hyperbolic PDEs, using Jupyter notebooks.
- riemann-solver
- python
- jupyter-notebook
- book
Native R and Python sample-deletion robustness for omics: candidate certificates, minimum deletion bounds, Bioconductor model refits and donor-level pseudobulk
- bioinformatics
- exact-optimization
- metabolomics
- paired-data
Quantum Insert
- quantum-insert
- python
- detection
- pcap
TranslatedAntifouling coating evidence panel: formulation sandbox, route biofouling stress, literature bounds. Simulation ≠ measurement. Live: https://simulator.jassyhong.top
- biofouling
- formulation
- antifouling
- evidence-panel
Self-hosted AI-assisted CTI-to-detection workbench for ATT&CK mapping, IOC/CVE intelligence, Threat Radar, malware triage, Attack Simulation, and SIEM validation.
A implementation of Shor's algorithm written in Python calling Q# for the quantum part
- qsharp
- python3
This is a debugger for use with cannon-es and BabylonJS
Simple webapp for generating small ligand conformers
- computational-biology
- computational-chemistry
- conformer-generation
- rdkit