Experiments for the method comparison paper.
☆40Oct 3, 2025Updated 9 months ago
Alternatives and similar repositories for polaris-method-comparison
Users that are interested in polaris-method-comparison are comparing it to the libraries listed below. We may earn a commission when you buy through links labeled 'Ad' on this page.
Sorting:
- Mordred port in cpp☆55Feb 27, 2025Updated last year
- Code and datasets from the manuscript "Comparing IC50 or Ki values from different sources is a source of significant noise".☆51Jan 10, 2024Updated 2 years ago
- Tree-Invent: A novel molecular generative model constrained with topological tree☆14Jul 26, 2023Updated 2 years ago
- ☆22Apr 7, 2023Updated 3 years ago
- Supporting Information for "Prediction of Organic Compound Aqueous Solubility Using Interpretable Machine Learning"☆13Jun 5, 2023Updated 3 years ago
- Bare Metal GPUs on DigitalOcean Gradient AI • AdPurpose-built for serious AI teams training foundational models, running large-scale inference, and pushing the boundaries of what's possible.
- Foster the development of impactful AI models in drug discovery.☆143Aug 22, 2025Updated 10 months ago
- ☆18Aug 5, 2023Updated 2 years ago
- Thompson Sampling☆81May 7, 2025Updated last year
- A Python package for processing molecules with RDKit in scikit-learn☆224Jul 2, 2026Updated last week
- Sort & Slice: A Simple and Superior Alternative to Hash-Based Folding for Extended-Connectivity Fingerprints (ECFPs)☆10Feb 13, 2025Updated last year
- Extended version of the Chemprop framework that allows the calculation of atomistic and molecular Jazzy/Kallisto features.☆16Jan 10, 2025Updated last year
- ☆15Jun 25, 2025Updated last year
- A Python tool for creating and downsampling chemical pointclouds.☆13Apr 18, 2025Updated last year
- 13th RDKit UGM. 11-13 September in Zurich, Switzerland☆28Nov 28, 2024Updated last year
- End-to-end encrypted email - Proton Mail • AdSpecial offer: 40% Off Yearly / 80% Off First Month. All Proton services are open source and independently audited for security.
- Toolkit for large scale ADMET modelling☆30May 25, 2026Updated last month
- Machine Learning in Drug Discovery Resources 2024☆265Apr 27, 2025Updated last year
- Machine Learning model for molecular micro-pKa prediction☆52Sep 28, 2024Updated last year
- Scripts to calculate fingerprints and simiilarity matrices for natural product databases.☆26Apr 3, 2024Updated 2 years ago
- Chemprop benchmarking scripts and data for v1☆33Jun 4, 2024Updated 2 years ago
- Comprehensive cardiotoxicity prediction tool of small molecules on three targets: hERG, Nav1.5, Cav1.2☆21Sep 25, 2024Updated last year
- Benchmark interpretation of QSAR models☆14Aug 12, 2022Updated 3 years ago
- Quantum-mechanical molecular representations☆30Jun 19, 2026Updated 2 weeks ago
- Enhancing Early Detection of Drug-Induced Liver Injury Through Predicted in vivo and in vitro Data Integration☆21Aug 15, 2025Updated 10 months ago
- End-to-end encrypted email - Proton Mail • AdSpecial offer: 40% Off Yearly / 80% Off First Month. All Proton services are open source and independently audited for security.
- Auto3D generates low-energy conformers from SMILES/SDF☆195Jun 13, 2026Updated 3 weeks ago
- ☆13Oct 9, 2024Updated last year
- ai_in_chemistry_workshop☆80Sep 16, 2024Updated last year
- Deep learning for compound price prediction☆19Aug 22, 2024Updated last year
- Top open source software from the top 50 pharmaceutical companies☆76Jun 9, 2024Updated 2 years ago
- A tool for evaluating the predictive performance on activity cliff compounds of machine learning models☆211Feb 15, 2025Updated last year
- Some useful RDKit functions☆234Jun 1, 2026Updated last month
- A python package for chemical space visualization.☆153Jun 1, 2026Updated last month
- PyMOL Plugin for displaying polar contacts☆20Mar 11, 2019Updated 7 years ago
- Open source password manager - Proton Pass • AdSecurely store, share, and autofill your credentials with Proton Pass, the end-to-end encrypted password manager trusted by millions.
- ☆26May 15, 2019Updated 7 years ago
- Practical Cheminformatics Tutorials☆1,272May 2, 2026Updated 2 months ago
- Deep Learning-based Bioisosteric Replacements for Optimization of Multiple Molecular Properties☆31Jun 9, 2026Updated last month
- Chemical Science 2023: An equivariant generative framework for molecular graph-structure Co-design☆10Jun 18, 2023Updated 3 years ago
- A foundational package for molecular predictive modelling☆97Oct 16, 2024Updated last year
- McDock: Simple Monte Carlo docking algorithm in C++☆11Feb 10, 2017Updated 9 years ago
- An implementation of the Solubility Forecast Index (SFI)☆25Oct 6, 2025Updated 9 months ago