☆10Feb 3, 2025Updated last year
Alternatives and similar repositories for CLEO
Users that are interested in CLEO are comparing it to the libraries listed below. We may earn a commission when you buy through links labeled 'Ad' on this page.
Sorting:
- Scalable 2D GNN framework for molecular property prediction☆13Feb 4, 2026Updated 8 months ago
- AI-Guided Inverse Design and Discovery of Recyclable Vitrimeric Polymers: https://doi.org/10.1002/advs.202411385☆12Oct 18, 2025Updated last year
- ☆10Jan 25, 2023Updated 3 years ago
- Open source sigma profile generator.☆15Oct 9, 2026Updated 3 weeks ago
- A refined evaluation pipeline for 3D molecular generative models trained on GEOM-Drugs.☆16Sep 10, 2025Updated last year
- 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.
- AIMNet2: Fast, accurate and transferable neural network interatomic potential☆18Oct 17, 2024Updated 2 years ago
- ☆22Feb 16, 2024Updated 2 years ago
- Self-driving laboratory for accelerated discovery of thin-film materials - data repository☆23Dec 22, 2025Updated 10 months ago
- Chemprop benchmarking scripts and data for v1☆34Jun 4, 2024Updated 2 years ago
- Fast estimation of ion-pairing for screening electrolytes☆11Aug 23, 2022Updated 4 years ago
- ☆10Feb 18, 2020Updated 6 years ago
- Standardization workflow for QSAR-ready chemical structures pre-treatment. See "release" tab for the latest version and sample files!☆25Oct 2, 2024Updated 2 years ago
- Molecular conformer generation using enhanced sampling methods☆21Jul 28, 2025Updated last year
- Code to support the paper: P. van Gerwen, K. R. Briling, C. Bunne, V. R. Somnath, R. Laplaza, A. Krause, C. Corminboeuf, "3DReact: Geomet…☆27Nov 6, 2025Updated 11 months ago
- AI Agents on DigitalOcean Gradient AI Platform • AdBuild production-ready AI agents using customizable tools or access multiple LLMs through a single endpoint. Create custom knowledge bases or connect external data.
- ☆33May 14, 2025Updated last year
- Calculation of permutation-invariant root-mean-square-deviation of atomic coordinates☆21Oct 23, 2026Updated last week
- Molecular Library Toolbox☆69Apr 27, 2026Updated 6 months ago
- Fast and accurate molecular docking with an AI pose scoring function☆42Oct 14, 2026Updated 2 weeks ago
- Mordred port in cpp☆59Aug 26, 2026Updated 2 months ago
- ☆16Jul 6, 2023Updated 3 years ago
- A tool for creating Quantitative Structure Property/Activity Relationship (QSPR/QSAR) models.☆97Sep 11, 2026Updated last month
- Genetic Algorithm Machine Learning (GAML) software package for automated force field parameterization.☆16Jun 24, 2021Updated 5 years ago
- The BigBind protein-ligand binding dataset (and BayesBind benchmark)☆21Oct 8, 2026Updated 3 weeks ago
- 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.
- Clone of ChemoPy package with depracation errors fixed.☆10Aug 18, 2018Updated 8 years ago
- ☆15Jan 21, 2025Updated last year
- Simple web application for prediction of reaction rate constant through machine learning models using molecular fingerprints.☆15Oct 4, 2021Updated 5 years ago
- Fast and Accurate Prediction of Tautomer Ratios in Aqueous Solution via Siamese Neural Network☆14Jan 5, 2026Updated 9 months ago
- ☆14May 9, 2024Updated 2 years ago
- Right into the Saddle: Stereochemistry-Aware Generation of Molecular Transition States☆26Updated this week
- ☆18Dec 3, 2025Updated 10 months ago
- simple ML tool☆14Jul 9, 2024Updated 2 years ago
- ☆19Jul 10, 2026Updated 3 months ago
- Deploy open-source AI quickly and easily - Special Bonus Offer • AdRunpod Hub is built for open source. One-click deployment and autoscaling endpoints without provisioning your own infrastructure.
- ☆14Apr 12, 2026Updated 6 months ago
- KDS software for Kinase Drug Selectivity☆10Jun 22, 2026Updated 4 months ago
- ET-Tox☆13Oct 4, 2024Updated 2 years ago
- Tool for the canonicalization of Polymer SMILES (P🙂) strings☆37Sep 3, 2024Updated 2 years ago
- A repository to keep code for interaction frequency work going forwards.☆11Mar 21, 2022Updated 4 years ago
- An easy (and fast) API for popular 3D molecular datasets!☆50May 3, 2026Updated 5 months ago
- Learning Joint 2D & 3D Diffusion Models for Complete Molecule Generation☆57Nov 11, 2023Updated 2 years ago