Molecular filtering for drug discovery.
☆78Sep 9, 2026Updated 2 weeks ago
Alternatives and similar repositories for medchem
Users that are interested in medchem are comparing it to the libraries listed below. We may earn a commission when you buy through links labeled 'Ad' on this page.
Sorting:
- Machine Learning dataset splitting for life sciences.☆38Jul 3, 2024Updated 2 years ago
- molfeat - the hub for all your molecular featurizers☆232Sep 9, 2026Updated 2 weeks ago
- Molecular Processing Made Easy.☆551Sep 9, 2026Updated 2 weeks ago
- ☆101Feb 24, 2025Updated last year
- Matcher is a tool for understanding how chemical structure optimization problems have been solved. Matcher enables deep control over sear…☆71Sep 11, 2026Updated 2 weeks ago
- Deploy to Railway using AI coding agents - Free Credits Offer • AdUse Claude Code, Codex, OpenCode, and more. Autonomous software development now has the infrastructure to match with Railway.
- Tree-Invent: A novel molecular generative model constrained with topological tree☆14Jul 26, 2023Updated 3 years ago
- Scaffold decoration and fragment linking with chemical language models and RL☆28Mar 24, 2025Updated last year
- An automated scoring function to facilitate and standardize the evaluation of goal-directed generative models for de novo molecular desig…☆244Apr 21, 2026Updated 5 months ago
- Curate datasets with ease.☆32Sep 19, 2024Updated 2 years ago
- An Open-Source Molecular Builder and Free Energy Preparation Workflow☆144Nov 10, 2025Updated 10 months ago
- moldrug (AKA mouse) is a Python package for drug-oriented optimization on the chemical space ☆42Updated this week
- A single model for all your molecular design tasks☆188Sep 9, 2026Updated 2 weeks ago
- Graphium: Scaling molecular GNNs to infinity.☆246May 6, 2025Updated last year
- Plausibility checks for generated molecule poses.☆406Sep 17, 2026Updated last week
- Deploy to Railway using AI coding agents - Free Credits Offer • AdUse Claude Code, Codex, OpenCode, and more. Autonomous software development now has the infrastructure to match with Railway.
- ☆54Jan 17, 2026Updated 8 months ago
- Notebook for standardization of actvity data, nonadditivity analysis and its evaluation.☆12Mar 16, 2023Updated 3 years ago
- Converts clipboard content to smiles and much more☆65Jun 6, 2024Updated 2 years ago
- Some useful RDKit functions☆240Aug 27, 2026Updated last month
- Kinase-focused fragment library☆69Jun 3, 2026Updated 3 months ago
- Simple package for fast molecular similarity searches☆184Jul 16, 2026Updated 2 months ago
- Language models for drug discovery using torchrl☆121Updated this week
- Small molecules discovery with different active deep learning strategies. Codebase for the paper: "Traversing chemical space with active …☆28Aug 18, 2024Updated 2 years ago
- Foster the development of impactful AI models in drug discovery.☆146Aug 22, 2025Updated last year
- Deploy on Railway without the complexity - Free Credits Offer • AdConnect your repo and Railway handles the rest with instant previews. Quickly provision container image services, databases, and storage volumes.
- A Python package for molecular docking with an extensive, highly-curated dataset and a set of realistic benchmark tasks for drug discover…☆191May 24, 2026Updated 4 months ago
- ☆17Jul 7, 2024Updated 2 years ago
- ☆18Aug 5, 2023Updated 3 years ago
- Machine learning accelerated docking screens☆70Jan 20, 2025Updated last year
- ☆34Feb 27, 2026Updated 7 months ago
- An implementation of the Free-Wilson SAR analysis method using the RDKit☆67Sep 5, 2022Updated 4 years ago
- BitBIRCH clustering algorithm☆132Oct 21, 2025Updated 11 months ago
- Extracting medicinal chemistry intuition via preference machine learning☆123Aug 19, 2026Updated last month
- ML-guided visual inspection for molecular docking☆22Jun 3, 2025Updated last year
- GPUs on demand by Runpod - Special Offer Available • AdRun AI, ML, and HPC workloads on powerful cloud GPUs—without limits or wasted spend. Deploy GPUs in under a minute and pay by the second.
- A package to identify matched molecular pairs and use them to predict property changes.☆301Jun 3, 2026Updated 3 months ago
- Merging, linking and placing compounds by stitching bound compounds together like a reanimated corpse☆208Jun 28, 2026Updated 2 months ago
- ☆14Oct 9, 2024Updated last year
- A curated list of resources for machine learning for small-molecule drug discovery☆243Nov 25, 2023Updated 2 years ago
- ☆61May 9, 2025Updated last year
- Scoring of shape and ESP similarity with RDKit☆239Aug 19, 2025Updated last year
- ☆15May 17, 2024Updated 2 years ago