Foster the development of impactful AI models in drug discovery.
☆146Aug 22, 2025Updated last year
Alternatives and similar repositories for polaris
Users that are interested in polaris are comparing it to the libraries listed below. We may earn a commission when you buy through links labeled 'Ad' on this page.
Sorting:
- Curate datasets with ease.☆31Sep 19, 2024Updated 2 years ago
- ☆107Feb 15, 2024Updated 2 years ago
- ☆16Jun 23, 2025Updated last year
- Experiments for the method comparison paper.☆41Oct 3, 2025Updated last year
- Mordred port in cpp☆59Aug 26, 2026Updated 2 months ago
- Proton VPN Special Offer - Get 70% off • AdSpecial partner offer. Trusted by over 100 million users worldwide. Tested, Approved and Recommended by Experts.
- Machine Learning dataset splitting for life sciences.☆38Jul 3, 2024Updated 2 years ago
- Molecular filtering for drug discovery.☆80Updated this week
- Cheminformatics tool that extends the decomposition of molecules into Bemis-Murcko frameworks.☆53Mar 10, 2025Updated last year
- Some useful RDKit functions☆243Oct 15, 2026Updated 3 weeks ago
- molfeat - the hub for all your molecular featurizers☆234Updated this week
- Reproducible cleaning and standardization of SMILES-based chemical datasets☆23Apr 15, 2026Updated 6 months ago
- Toolkit for large scale ADMET modelling☆31Updated this week
- A Python package for processing molecules with RDKit in scikit-learn☆229Updated this week
- Graphium: Scaling molecular GNNs to infinity.☆247May 6, 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.
- An automated scoring function to facilitate and standardize the evaluation of goal-directed generative models for de novo molecular desig…☆245Apr 21, 2026Updated 6 months ago
- Molecular Processing Made Easy.☆557Sep 9, 2026Updated last month
- Structure-informed machine learning for kinase modeling☆61Oct 26, 2026Updated last week
- Algorithmic inversion of extended connectivity fingerprints (ECFP)☆25Sep 21, 2024Updated 2 years ago
- Algorithms for various Network Layouts and Tooling for planning FE Calculations☆25Oct 5, 2026Updated last month
- A Python library for benchmarking uncertainty estimation and quantification methods for Machine Learning models predictions.☆61Updated this week
- CheMeleon Descriptor-based Foundation Model☆166Oct 12, 2026Updated 3 weeks ago
- scikit-learn classes for molecular vectorization using RDKit☆204Nov 2, 2025Updated last year
- Protein-Ligand Benchmark Dataset for Free Energy Calculations☆246Jul 29, 2024Updated 2 years 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.
- Community-curated resources for research at the intersection of AI and molecular sciences☆18Aug 12, 2024Updated 2 years ago
- Automated tools for the generation of bespoke SMIRNOFF format parameters for individual molecules.☆86Oct 16, 2026Updated 3 weeks ago
- A python package for chemical space visualization.☆155Aug 20, 2026Updated 2 months ago
- Sort & Slice: A Simple and Superior Alternative to Hash-Based Folding for Extended-Connectivity Fingerprints (ECFPs)☆10Feb 13, 2025Updated last year
- Plausibility checks for generated molecule poses.☆421Oct 3, 2026Updated last month
- Monroe: A Molecular Foundation Model for In-Context Probabilistic Inference☆17Oct 21, 2026Updated 2 weeks ago
- lwreg is a lightweight registration system for chemical registration and data storage.☆94Oct 5, 2026Updated last month
- Protein Ligand INteraction Dataset and Evaluation Resource☆317Updated this week
- ChEMBL database structure pipelines☆251Nov 24, 2025Updated 11 months ago
- Wordpress hosting with auto-scaling - Free Trial Offer • AdFully Managed hosting for WordPress and WooCommerce businesses that need reliable, auto-scalable performance. Cloudways SafeUpdates now available.
- A tool for evaluating the predictive performance on activity cliff compounds of machine learning models☆227Feb 15, 2025Updated last year
- ☆56Sep 19, 2025Updated last year
- Machine Learning in Drug Discovery Resources 2024☆270Apr 27, 2025Updated last year
- Converts clipboard content to smiles and much more☆65Jun 6, 2024Updated 2 years ago
- A single model for all your molecular design tasks☆191Sep 9, 2026Updated last month
- ☆18Jul 7, 2024Updated 2 years ago
- Community-Maintained Version of mordred☆113Updated this week