A tool for the perception of chemical bonds via machine learning
☆10Nov 15, 2025Updated 11 months ago
Alternatives and similar repositories for mamba
Users that are interested in mamba are comparing it to the libraries listed below. We may earn a commission when you buy through links labeled 'Ad' on this page.
Sorting:
- Rust wrapper for the RDKit using CFFI☆16Jul 17, 2026Updated 3 months ago
- Challenge details, inputs, and results for the SAMPL7 series of challenges☆49Nov 2, 2021Updated 5 years ago
- Simple small molecular docking and conformation filtering tool.☆13Updated this week
- GMTKN test sets in python☆11Dec 17, 2021Updated 4 years ago
- React components integrating OpenChemLib☆15Jul 10, 2026Updated 3 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.
- A repository to keep code for interaction frequency work going forwards.☆11Mar 21, 2022Updated 4 years ago
- Examples for the Activate conference☆11Sep 11, 2019Updated 7 years ago
- A general-purpose, stochastic, biochemical reaction simulator for large reaction networks☆19May 24, 2024Updated 2 years ago
- Rust crate for linking against the RDKit C++ API☆21Oct 26, 2023Updated 3 years ago
- ☆11Aug 7, 2023Updated 3 years ago
- ☆11Nov 26, 2025Updated 11 months ago
- example demonstrating a free energy estimation starting from OFF and OpenMM☆12Oct 21, 2020Updated 6 years ago
- Template-directed automatic generation of transition state structures.☆11Nov 22, 2016Updated 9 years ago
- Official implementation of "Learning User Preferences for Image Generation Models"☆14Aug 16, 2025Updated last year
- 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.
- Create atomistic structures with ASE, rdkit and packmol☆29Updated this week
- Dock Multiple Ligands with AutoDock Vina with one Command☆11Jan 10, 2018Updated 8 years ago
- Workshop on the preparation, execution, and analysis of protein molecular dynamics simulations☆12May 7, 2025Updated last year
- ☆14Oct 27, 2026Updated last week
- The RDKit nodes for the KNIME Analytics Platform☆27Nov 6, 2025Updated 11 months ago
- The SimSite3D Software tools are designed to quickly search a database of three dimensional structures, in Protein Data Bank format, with…☆11Oct 18, 2018Updated 8 years ago
- A python interface of EPISOL, with water placement and utilities.☆11Nov 5, 2025Updated 11 months ago
- Code available for the quantitative pharmacophores☆13Sep 7, 2022Updated 4 years ago
- ☆12Jan 31, 2025Updated last year
- Virtual machines for every use case on DigitalOcean • AdGet dependable uptime with 99.99% SLA, simple security tools, and predictable monthly pricing with DigitalOcean's virtual machines, called Droplets.
- Principal Interacting Orbital analysis for python 3☆10Oct 29, 2023Updated 3 years ago
- Re-scoring a set of docked ligands with off-the-shelf algorithms to assess utility in virtual screening☆11Oct 13, 2021Updated 5 years ago
- McDock: Simple Monte Carlo docking algorithm in C++☆11Feb 10, 2017Updated 9 years ago
- Genetic algorithm to convert 3D-RISM solvent densities to explicit water molecules in binding pockets☆13Dec 19, 2017Updated 8 years ago
- QM/MM interfacing in Python☆10Feb 12, 2019Updated 7 years ago
- Craig plot 2.0☆11Jan 29, 2020Updated 6 years ago
- Tool to use the Gaussian 09 geometry optimizer with energy and force supplied by an external program.☆12Aug 21, 2018Updated 8 years ago
- Python package for virtual screening of generated molecules using autodock-vina and tensorflow☆14Mar 22, 2021Updated 5 years ago
- Compare molecular structures after energy minimization in various force fields.☆11Aug 22, 2020Updated 6 years 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.
- ☆16Oct 10, 2023Updated 3 years ago
- download and prepare a pdb file for docking wth Vina-flavoured algorithms☆13Oct 11, 2021Updated 5 years ago
- 1st place solution to the "NeurIPS - Open Polymer Prediction 2025" Kaggle competition☆13Sep 29, 2025Updated last year
- Python API for Pharmer☆12Jun 14, 2019Updated 7 years ago
- github home of http://wordpress.org/extend/plugins/salesforce-wordpress-to-lead/☆17Mar 24, 2021Updated 5 years ago
- 🔥 Must-read papers for LLM-based Latent Reasoning☆10Mar 7, 2025Updated last year
- Modular computation tool chain library☆23Oct 20, 2026Updated 2 weeks ago