Virtual Medicinal Chemist, SAR reasoning
☆40Jun 9, 2026Updated 4 months ago
Alternatives and similar repositories for AgenticMedChem
Users that are interested in AgenticMedChem are comparing it to the libraries listed below. We may earn a commission when you buy through links labeled 'Ad' on this page.
Sorting:
- Preprocessing file generator (v1) and hosted Boltz-2 API builder/submitter (v2.0): binary, ternary, or N-body protein-ligand-DNA-RNA bind…☆12Jun 20, 2026Updated 4 months ago
- Open-source SBDD toolkit for standardized import of binding poses, restrained OpenMM minimization, pose QC, protein-ligand interaction an…☆23Sep 11, 2026Updated last month
- ☆25Updated this week
- ☆13Jul 11, 2023Updated 3 years ago
- ☆71Apr 24, 2026Updated 5 months ago
- 1-Click AI Models by DigitalOcean Gradient • AdDeploy popular AI models on DigitalOcean Gradient GPU virtual machines with just a single click. Zero configuration with optimized deployments.
- ☆20Feb 27, 2026Updated 7 months ago
- Fork of open-source PyMOL molecular visualization system refactored to run in MacOS/iOS using Metal.☆38Updated this week
- A PyQt5-based interactive tool for aligning and visualizing molecular analogs with customizable highlighting, transformations, and high-r…☆13Apr 29, 2026Updated 5 months ago
- ☆61May 9, 2025Updated last year
- A lightweight, fast pocket finder in Python.☆94Jul 22, 2026Updated 3 months ago
- ☆91Jul 19, 2023Updated 3 years ago
- ANNalog package☆28Aug 27, 2026Updated last month
- NISPO: Nomenclature Inference for Structures, Powered by OPSIN☆21Aug 23, 2026Updated 2 months ago
- A collection of cheminformatics utility functions for use with marimo notebooks☆25Aug 21, 2026Updated 2 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.
- Snippets for common computer-aided drug design tasks☆10Oct 17, 2017Updated 9 years ago
- Pharmacon: A Molecular Dynamics Analysis Toolkit☆25Oct 5, 2026Updated 2 weeks ago
- ☆16Aug 22, 2026Updated 2 months ago
- A Unified GPU-Accelerated Platform for High-Throughput Structure-Based, Ligand-Based, and Synergistic Hybrid Virtual Screening☆31Feb 24, 2026Updated 7 months ago
- A unified tree search framework for molecular generation.☆24Updated this week
- A Model Context Protocol (MCP) server that exposes PyMOL as a typed tool surface to your agent (Claude Code/Desktop, Codex, or any MCP-co…☆105Oct 5, 2026Updated 2 weeks ago
- Recursive LLMs for Retrosynthesis☆32Oct 9, 2026Updated 2 weeks ago
- ☆93Updated this week
- Scaffold decoration and fragment linking with chemical language models and RL☆28Mar 24, 2025Updated 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.
- Codebase for SigmaDock: Untwisting Molecular Docking with SE(3) Fragmented Diffusion☆101Apr 7, 2026Updated 6 months ago
- Fully automated docking pipeline (can be run in distributed environments)☆88Updated this week
- Examples of MolScore implementations☆12May 30, 2024Updated 2 years ago
- From Millions to Hits: A Practical HTVS Workflow☆19Sep 6, 2026Updated last month
- Language models for drug discovery using torchrl☆124Sep 30, 2026Updated 3 weeks ago
- Control PyMOL with natural language prompts using an LLM to make better figures, analyze structures, and more...☆40May 19, 2026Updated 5 months ago
- A CDK-based library for generating Scaffold Trees and Scaffold Networks☆13Oct 26, 2023Updated 2 years ago
- GenMol is a generative AI model for creating novel molecules. It utilizes masked discrete diffusion and fragment-based generation to crea…☆210Jan 14, 2026Updated 9 months ago
- PDB-CAT aims to automatically categorize the mmCIF PDB structures based on the type of interaction between atoms in the protein and the l…☆16Oct 6, 2026Updated 2 weeks ago
- Proton VPN Special Offer - Get 70% off • AdSpecial partner offer. Trusted by over 100 million users worldwide. Tested, Approved and Recommended by Experts.
- Code and notebook for our paper "Assessing interaction recovery of predicted protein-ligand poses"☆25Oct 2, 2024Updated 2 years ago
- Repository for Q and Q-FEP modules☆27Oct 15, 2026Updated last week
- Machine learning workflows for the OpenADMET project☆59Updated this week
- Notebooks demonstrating how to do simple tasks related to free energy calculations.☆70Updated this week
- Accelerating Open-Source Binding Affinity Predictions☆197Aug 22, 2026Updated 2 months ago
- Structure prediction of alternative protein conformations☆86Feb 24, 2025Updated last year
- PKSmart: Predicting PK properties using Chemical Structures☆24Sep 26, 2025Updated last year