An Open-Source Molecular Builder and Free Energy Preparation Workflow
☆144Nov 10, 2025Updated 11 months ago
Alternatives and similar repositories for FEgrow
Users that are interested in FEgrow are comparing it to the libraries listed below. We may earn a commission when you buy through links labeled 'Ad' on this page.
Sorting:
- ☆91Jul 19, 2023Updated 3 years ago
- This is a SnakeMake based workflow for ABFE calculations that can be easily scaled in a high-throughput manner via Slurm for example.☆66Dec 17, 2025Updated 9 months ago
- The Binding Affinity Tool (BAT.py) is a fully automated tool for absolute binding free energy (ABFE) and relative binding free energy (RB…☆226Mar 4, 2026Updated 7 months ago
- Interaction Fingerprints for protein-ligand complexes and more☆548Updated this week
- ☆66Jul 25, 2025Updated last year
- 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.
- Icolos: A workflow manager for structure based post-processing of de novo generated small molecules☆62Mar 16, 2023Updated 3 years ago
- Implementation of Shape and Electrostatic similarity metric in deepFMPO.☆48Jan 27, 2022Updated 4 years ago
- Interface to OpenMM for easy setup of molecular dynamic simulations of protein-ligand complexes☆177Sep 7, 2026Updated last month
- Cloud-based Drug Binding Structure Prediction☆51Aug 27, 2026Updated last month
- Matcher is a tool for understanding how chemical structure optimization problems have been solved. Matcher enables deep control over sear…☆71Sep 11, 2026Updated last month
- CReM-dock: generation of chemically reasonable molecules guided by molecular docking☆36Sep 1, 2026Updated last month
- Scoring of shape and ESP similarity with RDKit☆239Aug 19, 2025Updated last year
- pyCHARMM tutorial, documentation and examples. This repository contains materials originally from the pyCHARMM Workshop run at the Univer…☆76Jun 30, 2026Updated 3 months ago
- ☆14May 15, 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.
- ☆40Jun 17, 2026Updated 3 months ago
- Fast calculation of hydrogen-bond strengths and free energy of hydration of small molecules.☆117Dec 5, 2025Updated 10 months ago
- Molecular filtering for drug discovery.☆78Oct 1, 2026Updated last week
- Automated tools for submitting molecules to QCFractal☆27Oct 6, 2026Updated last week
- Notebooks demonstrating how to do simple tasks related to free energy calculations.☆70Updated this week
- Kinase-focused fragment library☆69Jun 3, 2026Updated 4 months ago
- The Open Free Energy toolkit☆341Updated this week
- AutoCorrelation of Pharmacophore Features☆15Mar 6, 2023Updated 3 years ago
- Automated tools for the generation of bespoke SMIRNOFF format parameters for individual molecules.☆86Updated this week
- 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.
- PyAutoFEP: an automated FEP workflow for GROMACS integrating enhanced sampling methods☆214Sep 22, 2023Updated 3 years ago
- CReM: chemically reasonable mutations framework☆287Sep 23, 2026Updated 2 weeks ago
- Automated Adaptive Absolute alchemical Free Energy calculator☆132Oct 5, 2026Updated last week
- Absolute solvation free energy calculations with OpenFF and OpenMM☆34Dec 1, 2024Updated last year
- Systemic Evolutionary Chemical Space Exploration for Drug Discovery☆92Sep 2, 2025Updated last year
- Comprehensive cardiotoxicity prediction tool of small molecules on three targets: hERG, Nav1.5, Cav1.2☆21Sep 25, 2024Updated 2 years ago
- PDBFixer fixes problems in PDB files☆677Mar 10, 2026Updated 7 months ago
- High level API for using machine learning models in OpenMM simulations☆185Updated this week
- TeachOpenCADD: a teaching platform for computer-aided drug design (CADD) using open source packages and data☆1,081Sep 1, 2026Updated last month
- 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.
- AI-powered Virtual Screening☆94Jun 23, 2023Updated 3 years ago
- An OpenMM plugin that implements the Alchemical Transfer Potential☆40Apr 27, 2023Updated 3 years ago
- Bayesian Multistate Bennett Acceptance Ratio Method☆16Sep 24, 2026Updated 2 weeks ago
- The Chemical Data Processing Toolkit☆126Updated this week
- OpenMM-based framework for absolute and relative binding free energy calculations with the Alchemical Transfer Method☆174Aug 18, 2026Updated last month
- A Python library for structural cheminformatics☆111Nov 18, 2025Updated 10 months ago
- ☆102Aug 23, 2024Updated 2 years ago