datamol-io / medchemView external linksLinks
Molecular filtering for drug discovery.
☆72May 19, 2025Updated 8 months ago
Alternatives and similar repositories for medchem
Users that are interested in medchem are comparing it to the libraries listed below
Sorting:
- Machine Learning dataset splitting for life sciences.☆36Jul 3, 2024Updated last year
- molfeat - the hub for all your molecular featurizers☆221May 27, 2025Updated 8 months ago
- Scaffold decoration and fragment linking with chemical language models and RL☆26Mar 24, 2025Updated 10 months ago
- ☆101Feb 24, 2025Updated 11 months ago
- Matcher is a tool for understanding how chemical structure optimization problems have been solved. Matcher enables deep control over sear…☆66Feb 21, 2024Updated last year
- ☆54May 9, 2025Updated 9 months ago
- Molecular Processing Made Easy.☆527Jun 10, 2024Updated last year
- An automated scoring function to facilitate and standardize the evaluation of goal-directed generative models for de novo molecular desig…☆222Jan 20, 2026Updated 3 weeks ago
- Tree-Invent: A novel molecular generative model constrained with topological tree☆13Jul 26, 2023Updated 2 years ago
- Kinase-focused fragment library☆67Jan 28, 2026Updated 2 weeks ago
- moldrug (AKA mouse) is a Python package for drug-oriented optimization on the chemical space ☆39Nov 5, 2025Updated 3 months ago
- Some useful RDKit functions☆217Jan 12, 2026Updated last month
- Curate datasets with ease.☆32Sep 19, 2024Updated last year
- ☆28Jan 11, 2026Updated last month
- ML-guided visual inspection for molecular docking☆21Jun 3, 2025Updated 8 months ago
- Graphium: Scaling molecular GNNs to infinity.☆240May 6, 2025Updated 9 months ago
- Converts clipboard content to smiles and much more☆65Jun 6, 2024Updated last year
- ☆18Aug 5, 2023Updated 2 years ago
- ☆100Feb 15, 2024Updated last year
- An implementation of the Free-Wilson SAR analysis method using the RDKit☆61Sep 5, 2022Updated 3 years ago
- ☆54Jan 17, 2026Updated 3 weeks ago
- Interaction profile extraction, scoring, alignment and evaluation of ShEPhERD. [ICLR 2025]☆33Jan 29, 2026Updated 2 weeks ago
- An Open-Source Molecular Builder and Free Energy Preparation Workflow☆139Nov 10, 2025Updated 3 months ago
- ☆27Feb 12, 2025Updated last year
- Small molecules discovery with different active deep learning strategies. Codebase for the paper: "Traversing chemical space with active …☆28Aug 18, 2024Updated last year
- Foster the development of impactful AI models in drug discovery.☆139Aug 22, 2025Updated 5 months ago
- Bokeh extensions to plot molecules easily☆10Jul 14, 2025Updated 7 months ago
- ☆13Oct 9, 2024Updated last year
- Enhanced Thompson Sampling☆12Apr 14, 2025Updated 10 months ago
- ☆14Mar 7, 2024Updated last year
- Notebook for standardization of actvity data, nonadditivity analysis and its evaluation.☆12Mar 16, 2023Updated 2 years ago
- Language models for drug discovery using torchrl☆113Sep 16, 2025Updated 4 months ago
- A single model for all your molecular design tasks☆168Sep 17, 2025Updated 4 months ago
- A Python package for molecular docking with an extensive, highly-curated dataset and a set of realistic benchmark tasks for drug discover…☆177Oct 6, 2025Updated 4 months ago
- Extracting medicinal chemistry intuition via preference machine learning☆115Oct 31, 2023Updated 2 years ago
- ☆27Jul 2, 2025Updated 7 months ago
- Plausibility checks for generated molecule poses.☆354Updated this week
- ☆174Apr 22, 2022Updated 3 years ago
- Python package wrapping the DOCK Fortran program and providing several tools built on top of it.☆15Jan 16, 2026Updated 3 weeks ago