mordred web interface
☆17Dec 9, 2022Updated 3 years ago
Alternatives and similar repositories for mordred-web
Users that are interested in mordred-web are comparing it to the libraries listed below. We may earn a commission when you buy through links labeled 'Ad' on this page.
Sorting:
- Calculate Sterimol Parameters from Sructure Input/Output Files☆26Jun 2, 2025Updated 11 months ago
- 2D/3D generation for small compounds☆33Feb 2, 2020Updated 6 years ago
- Code and results for Machine Learning Models to Accelerate the Design of Polymeric Long-Acting Injectables☆15Sep 29, 2022Updated 3 years ago
- MolEnc: a molecular encoder using rdkit and OCaml.☆21May 12, 2026Updated 2 weeks ago
- ☆27Aug 4, 2024Updated last year
- 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.
- RetroPath2.0 to pathways☆18Jan 28, 2026Updated 4 months ago
- MayaChemTools is a growing collection of Perl and Python scripts, modules, and classes to support a variety of day-to-day computational d…☆10Sep 1, 2020Updated 5 years ago
- View chemicals as graphs and perform operations on graphs for predictive chemistry☆30Jan 4, 2026Updated 4 months ago
- Resources for and by the #codingForChemists Discord community!☆10Jun 18, 2023Updated 2 years ago
- ☆10Apr 21, 2026Updated last month
- ☆19Aug 4, 2024Updated last year
- A collection of frequency scale factors from various sources.☆15Mar 15, 2023Updated 3 years ago
- Create, use, and analyze machine learning potentials within the many-body expansion framework.☆10Sep 4, 2025Updated 8 months ago
- An Avogadro plugin with a gui to create packmol input files and run packmol from within Avogadro.☆13Mar 3, 2010Updated 16 years 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.
- Examples for the freud library.☆14Apr 20, 2026Updated last month
- 红外热成像显示伪彩色和温度☆16Oct 7, 2021Updated 4 years ago
- Bondorder and formal charge determination for molecules☆10Jan 16, 2022Updated 4 years ago
- a molecular descriptor calculator☆473Feb 7, 2024Updated 2 years ago
- ICLR 2023: Learning to Extrapolate: A Transductive Approach☆11Aug 15, 2023Updated 2 years ago
- The MDAnalysis Toolkits Registry☆19Updated this week
- Equation sheets of STEM courses at the University of Washington (UW). Topics include chemistry, physics, calculus, applied mathematics, a…☆20Sep 7, 2023Updated 2 years ago
- This code allows is for diversity picking across multiple different, and potentially overlapping chemical compound classes, while at the …☆12Oct 30, 2020Updated 5 years ago
- ☆10Dec 27, 2019Updated 6 years ago
- 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.
- Command line tool providing BOSS generated OPLS-AA/CM1A(-LBCC) parameters for organic molecules and ligands.☆11Oct 5, 2017Updated 8 years ago
- ☆11Jan 5, 2022Updated 4 years ago
- ☆27Oct 31, 2022Updated 3 years ago
- A template for Python packages. Developed by the @quantum-accelerators☆64May 16, 2026Updated last week
- ☆13Jul 11, 2023Updated 2 years ago
- ☆14Jul 13, 2022Updated 3 years ago
- ☆14Feb 11, 2025Updated last year
- Coming Soon...☆10Mar 14, 2022Updated 4 years ago
- Graph Learning over Macromolecule Representations☆24Dec 31, 2022Updated 3 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.
- PyL3dMD: Python LAMMPS 3D Molecular Descriptors Package☆32Jul 1, 2024Updated last year
- The FPTE package is a collection of tools for finite pressure temperature elastic constants calculation. Features include, but are not l…☆17Jan 19, 2025Updated last year
- ☆12Jan 27, 2024Updated 2 years ago
- Web-based visualization of large, high-dimensional datasets.☆16Dec 2, 2022Updated 3 years ago
- PyMOL plugin to calculate accessible contact volumes on PDB structures☆11Mar 17, 2025Updated last year
- ChemAudit helps researchers validate, standardize, and assess the quality of chemical structures before using them in machine learning mo…☆62May 19, 2026Updated last week
- ☆13Oct 10, 2024Updated last year