kMoL is a machine learning library for drug discovery and life sciences, with federated learning capabilities.
☆61Feb 25, 2025Updated last year
Alternatives and similar repositories for kmol
Users that are interested in kmol are comparing it to the libraries listed below
Sorting:
- ACGCN: Graph Convolutional Networks for Activity Cliff Prediction Between Matched Molecular Pairs (Park et al., 2022)☆20Feb 10, 2023Updated 3 years ago
- ☆12Jun 14, 2025Updated 8 months ago
- Scaffold decoration and fragment linking with chemical language models and RL☆26Mar 24, 2025Updated 11 months ago
- ☆23Jan 17, 2026Updated last month
- ☆12Apr 14, 2022Updated 3 years ago
- Jupyter Notebook Tutorials for Creating Chemical Space Networks☆38Dec 27, 2023Updated 2 years ago
- Structure-based drug design based on Retrieval Augmented Generation☆25Nov 7, 2025Updated 3 months ago
- Dockerized Version of the DiffDock model from MIT☆13May 22, 2023Updated 2 years ago
- A Molecular Benchmark for Disease and Target Based Machine Learning☆24Feb 9, 2022Updated 4 years ago
- Tree-Invent: A novel molecular generative model constrained with topological tree☆13Jul 26, 2023Updated 2 years ago
- Interface-aware molecular generative framework for protein-protein interaction modulators☆19Dec 22, 2024Updated last year
- ☆17Feb 2, 2026Updated last month
- Official implementation of RuSH (Scaffold Hopping with Generative Reinforcement Learning). Includes ScaffoldFinder algorithm for 2D decor…☆20Feb 20, 2025Updated last year
- Python-based GUI to collect Feedback of Chemist in Molecules☆53Oct 15, 2024Updated last year
- ☆41Mar 26, 2025Updated 11 months ago
- Computer-aided synthesis planning☆47Updated this week
- This Code is for Fragment-wise 3D Structure-based Molecular Generation with Reliable Geometry☆31Mar 24, 2025Updated 11 months ago
- Implementation of the Paper "iScore: A ML-Based Scoring Function for de novo Drug Discovery" by S.J. Mahdizadeh, and L.A. Eriksson (https…☆17Jun 14, 2024Updated last year
- ☆13Apr 15, 2024Updated last year
- Code for training a language model reaction predictor. (To accompany our paper on the OOD evaluation of reaction predictors).☆12Jan 13, 2025Updated last year
- ☆15Apr 30, 2025Updated 10 months ago
- Analyse metabolic stability predictions using SHapley Additive exPlanations.☆11Jul 26, 2023Updated 2 years ago
- ☆13Jun 23, 2025Updated 8 months ago
- ☆13Oct 9, 2024Updated last year
- DirectMultiStep: Direct Route Generation for Multistep Retrosynthesis☆27Feb 25, 2026Updated last week
- RJT-RL: De novo molecular design using a Reversible Junction Tree and Reinforcement Learning☆24Aug 22, 2022Updated 3 years ago
- ☆13Jul 24, 2024Updated last year
- [CVPR 25] MarkushGrapher: Joint Visual and Textual Recognition of Markush Structures☆36Oct 27, 2025Updated 4 months ago
- Use AutoDock for Ligand-based Virtual Screening☆22Aug 18, 2024Updated last year
- ☆25Dec 6, 2025Updated 2 months ago
- ☆40Jul 8, 2023Updated 2 years ago
- ☆41Nov 10, 2020Updated 5 years ago
- ☆25Mar 11, 2022Updated 3 years ago
- Python toolkit for pre- and post-processing of FMO calculations☆16Jan 24, 2026Updated last month
- Merging, linking and placing compounds by stitching bound compounds together like a reanimated corpse☆12Feb 22, 2024Updated 2 years ago
- ☆57Mar 14, 2024Updated last year
- ☆28Mar 16, 2023Updated 2 years ago
- Offical repository for the paper "Llamol: a dynamic multi-conditional generative transformer for de novo molecular design" (https://doi.o…☆30Jun 25, 2024Updated last year
- Drug-Likeness☆16Dec 11, 2022Updated 3 years ago