Descriptor computation(chemistry) and (optional) storage for machine learning
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OPEM (Open Source PEM Fuel Cell Simulation Tool)
- chemistry
- pem
- fuel-cell
- opem
Graph-based molecule modeling toolkit for cheminformatics
- cheminformatics
- molecular-modeling
- chemistry
- toolkit
Wrapper for RDKit's RunReactants to improve stereochemistry handling
:triangular_ruler: Orthogonal polynomials in all shapes and sizes.
- python
- mathematics
- engineering
- physics
Molecule Validation and Standardization
- rdkit
- python
- chemistry
- cheminformatics
Optimising chemical reactions using machine learning
- chemistry
- machine-learning
- optimization
- bayesian-optimization
Chemical 2D structure editor application/applet based on the Chemistry Development Kit
- blueobelisk
- java
- chemistry
Readings for "A Unified View of Relational Deep Learning for Drug Pair Scoring." (IJCAI 2022)
- ddi
- drug-synergy
- synergy-prediction
- deep-chemistry
The Massively Parallel Quantum Chemistry program, MPQC, computes properties of atoms and molecules from first principles using the time independent Schrödinger equation.
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
UV-first benchmark for protein-ligand docking with reproducible annotation, pocket similarity, and HPC workflows.
- benchmark
- bioinformatics
- cheminformatics
- computational-chemistry
Simple webapp for generating small ligand conformers
- computational-biology
- computational-chemistry
- conformer-generation
- rdkit
Chemistry is a Testing Framework for Elixir