daenuprobst / molsetrepLinks
Molecular Set Representation Learning
☆49Updated 3 months ago
Alternatives and similar repositories for molsetrep
Users that are interested in molsetrep are comparing it to the libraries listed below
Sorting:
- An NLP-inspired chemical reaction fingerprint based on basic set arithmetic.☆72Updated 4 months ago
- Simple, lightweight package for genetic algorithms on molecules☆57Updated 11 months ago
- A Benchmarking Platform for Realistic And Practical Inverse Molecular Design☆78Updated 5 months ago
- Molecular Out-Of-Distribution☆39Updated 6 months ago
- Mordred port in cpp☆50Updated 8 months ago
- Sample-efficient Generative Molecular Design using Memory Manipulation☆63Updated 4 months ago
- The official repository of Uni-pKa☆82Updated 6 months ago
- cG-SchNet - a conditional generative neural network for 3d molecular structures☆62Updated 2 years ago
- Projecting Molecules into Synthesizable Chemical Spaces (ICML 2024)☆52Updated last week
- ☆69Updated 2 years ago
- Obtain and organize all feasible fragmentation of molecular methods☆33Updated 2 years ago
- A simple molecule fragmentation method.☆37Updated 2 years ago
- ☆40Updated 2 weeks ago
- Cheminformatics tool that extends the decomposition of molecules into Bemis-Murcko frameworks.☆52Updated 7 months ago
- Simple User-Friendly Reaction Format☆18Updated last year
- Source code and documentation of a computer assisted synthesis planning (CASP) tool used for the analysis of reaction datasets.☆48Updated 4 years ago
- Chemical representation learning paper in Digital Discovery☆62Updated last year
- Synthetic Bayesian Classification☆47Updated 4 years ago
- Integrated physics-based and ligand-based modeling.☆64Updated this week
- Predicting Organic Reactivity with LocalTransform☆48Updated 7 months ago
- An E(3) Equivariant Variational Autoencoder for Molecular Linker Design☆49Updated 3 years ago
- pythonic interface to virtual screening software☆91Updated last month
- ☆57Updated 3 months ago
- Message Passing Neural Networks for Molecule Property Prediction☆47Updated 3 years ago
- ☆31Updated 2 years ago
- Converts clipboard content to smiles and much more☆62Updated last year
- Toolkit for open antiviral drug discovery by the ASAP Discovery Consortium☆43Updated 3 weeks ago
- generative model for drug discovery☆65Updated 3 months ago
- For analysis of calibration, performance, and generalizability of probabilistic models on small molecular datasets. Paper on RSC Digital …☆21Updated 2 years ago
- ☆36Updated 6 months ago