Interactive data analysis and visualisation with chemical intelligence
☆159May 16, 2026Updated last week
Alternatives and similar repositories for datawarrior
Users that are interested in datawarrior are comparing it to the libraries listed below. We may earn a commission when you buy through links labeled 'Ad' on this page.
Sorting:
- Open source Java-based chemistry library☆122May 16, 2026Updated last week
- ☆17Dec 21, 2022Updated 3 years ago
- Chemical Database Expander. For a given target compound, it generates a virtual chemical bank of analogues by replacing the substructures…☆14Jan 28, 2024Updated 2 years ago
- ☆21Mar 14, 2023Updated 3 years ago
- A script using RDKit to reproduce the BBB score reported by Gupta.☆11Jul 20, 2021Updated 4 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.
- An Open-Source Molecular Builder and Free Energy Preparation Workflow☆142Nov 10, 2025Updated 6 months ago
- UQ4DD: Uncertainty Quantification for Drug Discovery☆18Aug 4, 2025Updated 9 months ago
- A package to identify matched molecular pairs and use them to predict property changes.☆285Jan 25, 2026Updated 4 months ago
- ☆12Oct 9, 2024Updated last year
- LIGSIFT: An open-source tool for ligand structural alignment and virtual screening☆15Mar 4, 2018Updated 8 years ago
- Interface for AutoDock, molecule parameterization☆365Apr 24, 2026Updated last month
- ☆101Feb 24, 2025Updated last year
- ☆18Aug 5, 2023Updated 2 years ago
- Interactive molecule viewer for 2D structures☆254Dec 27, 2025Updated 4 months 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.
- Enable chemical informatics functionality in MS Excel spreadsheets☆19Oct 19, 2023Updated 2 years ago
- An automatic workflow to perform MM/GB(PB)SA calculations from force field building, and structure optimization to free energy calculatio…☆140Jan 13, 2026Updated 4 months ago
- ☆67Mar 11, 2023Updated 3 years ago
- Interaction Fingerprints for protein-ligand complexes and more☆499Updated this week
- Comprehensive cardiotoxicity prediction tool of small molecules on three targets: hERG, Nav1.5, Cav1.2☆20Sep 25, 2024Updated last year
- AutoDock Vina☆986Feb 25, 2026Updated 3 months ago
- CReM-dock: generation of chemically reasonable molecules guided by molecular docking☆31May 9, 2026Updated 2 weeks ago
- Protein-Ligand Interaction Profiler - Analyze and visualize non-covalent protein-ligand interactions in PDB files according to 📝 Schake,…☆682Oct 30, 2025Updated 6 months ago
- Implementation of ICML23 paper "Learning Subpocket Prototypes for Generalizable Structure-based Drug Design"☆32Feb 20, 2024Updated 2 years ago
- Managed hosting for WordPress and PHP on Cloudways • AdManaged hosting for WordPress, Magento, Laravel, or PHP apps, on multiple cloud providers. Deploy in minutes on Cloudways by DigitalOcean.
- Supporting Information of Publications☆14Mar 24, 2019Updated 7 years ago
- A CUDA implementation of Vina-GPU☆30Jan 6, 2023Updated 3 years ago
- Tree-Invent: A novel molecular generative model constrained with topological tree☆14Jul 26, 2023Updated 2 years ago
- Code to perform scaffold hopping and virtual screening using WHALES descriptors.☆33Jan 12, 2021Updated 5 years ago
- An (unofficial) Python3 module to query the SmallWorld chemical space search server (https://sw.docking.org/search.html)☆47Jan 17, 2024Updated 2 years ago
- The public versio☆98Jun 26, 2023Updated 2 years ago
- Scoring of shape and ESP similarity with RDKit☆235Aug 19, 2025Updated 9 months ago
- ☆373May 24, 2025Updated last year
- Official Github for "PharmacoNet: deep learning-guided pharmacophore modeling for ultra-large-scale virtual screening" (Chemical Science)☆96Jul 15, 2025Updated 10 months ago
- Managed hosting for WordPress and PHP on Cloudways • AdManaged hosting for WordPress, Magento, Laravel, or PHP apps, on multiple cloud providers. Deploy in minutes on Cloudways by DigitalOcean.
- The Open Free Energy toolkit☆291Updated this week
- toolkit for prediction pKa values of small molecules via graph convolutional networks☆74Updated this week
- The Binding Affinity Tool (BAT.py) is a fully automated tool for absolute binding free energy (ABFE) and relative binding free energy (RB…☆223Mar 4, 2026Updated 2 months ago
- Fast Molecular Property Prediction with mordredcommunity☆58Dec 12, 2025Updated 5 months ago
- ☆49Oct 8, 2020Updated 5 years ago
- ScaffoldGraph is an open-source cheminformatics library, built using RDKit and NetworkX, for the generation and analysis of scaffold netw…☆196Jan 27, 2022Updated 4 years ago
- A heterogeneous OpenCL implementation of AutoDock Vina☆89Oct 27, 2023Updated 2 years ago