Reproducible cleaning and standardization of SMILES-based chemical datasets
☆23Apr 15, 2026Updated 4 months ago
Alternatives and similar repositories for cleanmol
Users that are interested in cleanmol are comparing it to the libraries listed below. We may earn a commission when you buy through links labeled 'Ad' on this page.
Sorting:
- Fast Molecular Property Prediction with mordredcommunity☆60Dec 12, 2025Updated 8 months ago
- An interactive web-based UI app for REINVENT that enables users to generate input files for running REINVENT calculations.☆21Jun 12, 2025Updated last year
- Mordred port in cpp☆57Feb 27, 2025Updated last year
- gpu implementation mopac☆16Oct 11, 2025Updated 10 months ago
- Features Based Conformational Clustering of MD trajectories. See details at:☆11Aug 1, 2026Updated 3 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.
- A toolbox for Alphafold-related workflows☆22Updated this week
- A Python package for the calculation of features and descriptors for atoms and bonds in molecules.☆34Jun 29, 2026Updated last month
- Scripts to calculate fingerprints and simiilarity matrices for natural product databases.☆25Apr 3, 2024Updated 2 years ago
- Sort & Slice: A Simple and Superior Alternative to Hash-Based Folding for Extended-Connectivity Fingerprints (ECFPs)☆10Feb 13, 2025Updated last year
- ☆14Jul 6, 2023Updated 3 years ago
- Supporting Information for "Prediction of Organic Compound Aqueous Solubility Using Interpretable Machine Learning"☆13Jun 5, 2023Updated 3 years ago
- ☆33May 25, 2026Updated 3 months ago
- Experiments for the method comparison paper.☆40Oct 3, 2025Updated 10 months ago
- ANNalog package☆24Jul 12, 2026Updated last month
- 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.
- Generate Dose-Response Curves in Python☆12May 26, 2026Updated 3 months ago
- ☆19Feb 27, 2026Updated 5 months ago
- A collection of cheminformatics utility functions for use with marimo notebooks☆20Updated this week
- A python package for chemical space visualization.☆155Updated this week
- Cheminformatics package from the Miranda-Quintana group☆22Jun 20, 2026Updated 2 months ago
- Cheminformatics tools that work natively with Google tools such as Sheets and BigQuery☆17Jul 12, 2024Updated 2 years ago
- UQ4DD: Uncertainty Quantification for Drug Discovery☆19Aug 4, 2025Updated last year
- A comprehensive tool that automates the extraction of global and local cDFT descriptors using Multiwfn.☆18Mar 24, 2026Updated 5 months ago
- ☆12Jul 3, 2021Updated 5 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.
- Python tool for combining steric maps and buried-volume figures with publication-ready molecular graphics rendering from xyzrender.☆31Jul 22, 2026Updated last month
- ☆40Feb 20, 2026Updated 6 months ago
- BitBIRCH clustering algorithm☆131Oct 21, 2025Updated 10 months ago
- Algorithmic inversion of extended connectivity fingerprints (ECFP)☆24Sep 21, 2024Updated last year
- MCP server that enables language models to interact with RDKit through natural language☆42May 4, 2026Updated 3 months ago
- A Python package for processing molecules with RDKit in scikit-learn☆227Jul 14, 2026Updated last month
- View chemicals as graphs and perform operations on graphs for predictive chemistry☆30Jan 4, 2026Updated 7 months ago
- Community-Maintained Version of mordred☆112Updated this week
- cime public repository☆32Jan 12, 2023Updated 3 years 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.
- Molecular Descriptors with Actively Identified Subsets☆17Aug 25, 2025Updated last year
- VMD Audio/Text control with natural language☆19May 12, 2021Updated 5 years ago
- Community-contributed extensions to the Chemprop machine learning package☆21May 12, 2026Updated 3 months ago
- Top open source software from the top 50 pharmaceutical companies☆77Jun 9, 2024Updated 2 years ago
- Foster the development of impactful AI models in drug discovery.☆144Aug 22, 2025Updated last year
- ☆16Jun 23, 2025Updated last year
- Ligand-Protein Interaction Mapping☆84Aug 6, 2026Updated 2 weeks ago