schwallergroup / saturnLinks
Sample-efficient Generative Molecular Design using Memory Manipulation
☆60Updated 3 months ago
Alternatives and similar repositories for saturn
Users that are interested in saturn are comparing it to the libraries listed below
Sorting:
- Reagent prediction with Molecular Transformer. Improvement of data for reaction product prediction in a self-supervised fashion.☆27Updated 10 months ago
- Diffusion-based molecule conformer generation☆41Updated last year
- ☆51Updated 8 months ago
- Projecting Molecules into Synthesizable Chemical Spaces (ICML 2024)☆43Updated last month
- Python-based GUI to collect Feedback of Chemist in Molecules☆52Updated 11 months ago
- The official repository of Uni-pKa☆72Updated 5 months ago
- Building-block and reaction-aware SAScore☆15Updated 6 months ago
- A Benchmarking Platform for Realistic And Practical Inverse Molecular Design☆77Updated 4 months ago
- Augmented Memory and Beam Enumeration implementation☆25Updated last year
- ☆55Updated 2 months ago
- Repository for SMILES-based RNNs for reinforcement learning-based de novo molecule generation☆61Updated 6 months ago
- ☆39Updated last month
- Cheminformatics tool that extends the decomposition of molecules into Bemis-Murcko frameworks.☆52Updated 6 months ago
- Training and inference code for ShEPhERD: Diffusing shape, electrostatics, and pharmacophores for bioisosteric drug design [ICLR 2025 ora…☆77Updated last week
- Code Space of SynLlama☆22Updated 3 months ago
- A simple molecule fragmentation method.☆37Updated last year
- ☆42Updated 5 months ago
- Mordred port in cpp☆50Updated 6 months ago
- Tools to train synthesis prediction models☆27Updated last year
- Matcher is a tool for understanding how chemical structure optimization problems have been solved. Matcher enables deep control over sear…☆62Updated last year
- Uncertainty-aware prediction of chemical reaction yields with graph neural networks☆24Updated 10 months ago
- ☆56Updated 2 years ago
- Molecular Library Toolbox☆59Updated 3 weeks ago
- ☆28Updated 2 years ago
- A high-performance, GPU-accelerated library for key computational chemistry tasks, such as molecular similarity, conformer generation, an…☆82Updated this week
- Toolkit for open antiviral drug discovery by the ASAP Discovery Consortium☆42Updated this week
- Machine learning accelerated docking screens☆58Updated 7 months ago
- Reimplementation of Segler et al's Template Relevance Network (NeuralSym) in their seminal Nature publication☆33Updated 3 years ago
- ☆19Updated 4 months ago
- All in one Structure-Based Virtual Screening workflow based on the concept of consensus docking.☆47Updated 7 months ago