ingcoder / easy-mdLinks
Python package to run molecular dynamics simulation of a protein-ligand complex with just a few lines
☆77Updated this week
Alternatives and similar repositories for easy-md
Users that are interested in easy-md are comparing it to the libraries listed below
Sorting:
- Open-source tool to generate 3D-ready small molecules for virtual screening☆54Updated this week
- This repository contains notebooks for the workshop Python for Cheminformatics-Driven Molecular Docking held on May 1, 2025 in collaborat…☆79Updated this week
- ☆65Updated last year
- Package for storage and analysis of virtual screenings run with AutoDock-GPU and AutoDock Vina☆48Updated 2 weeks ago
- Ligand-Protein Interaction Mapping☆53Updated last month
- Creating machine learning algorithms from scratch☆18Updated last month
- In the current repository, I will try to compile the sources of Cheminformatics that can be helpful for anyone that needs them☆32Updated 3 months ago
- BitBIRCH clustering algorithm☆79Updated last week
- Pipeline converting PDB files to docking-ready PDBQT format☆14Updated last month
- PandaDock: A Physics-Based Molecular Docking using Python☆69Updated last week
- Adds or removes hydrogen atoms to achieve the appropriate molecular protonation state for a user-specified pH range☆30Updated this week
- Python package for the analysis of natural and modified peptides using a set of modules to study their sequences☆33Updated 4 months ago
- Kinase-focused fragment library☆65Updated this week
- Gaussian Accelerated Molecular Dynamics (GaMD) is a computational method for both unconstrained enhanced sampling and free energy calcula…☆81Updated last month
- EnzyHTP is a python library that automates the complete life-cycle of enzyme modeling☆25Updated this week
- Fully automated high-throughput MD pipeline☆60Updated 3 weeks ago
- Deep Site and Docking Pose (DSDP) is a blind docking strategy accelerated by GPUs, developed by Gao Group. For the site prediction part, …☆59Updated 7 months ago
- CosolvKit is a versatile tool for cosolvent MD preparation and analysis☆24Updated last month
- ☆50Updated 2 months ago
- Thompson Sampling☆67Updated last month
- Cheminformatics tool that extends the decomposition of molecules into Bemis-Murcko frameworks.☆52Updated 2 months ago
- ☆90Updated 3 months ago
- ☆45Updated 3 weeks ago
- Automated molecular dynamics simulations workflow for high-throughput assessment of protein-ligand dynamics☆18Updated last year
- Interface to OpenMM for easy setup of molecular dynamic simulations of protein-ligand complexes☆132Updated last week
- ☆88Updated last year
- ☆80Updated 9 months ago
- Simple protein-ligand complex simulation with OpenMM☆85Updated last year
- DockStream: A Docking Wrapper to Enhance De Novo Molecular Design☆119Updated 2 years ago
- The Free Energy Landscape Analysis tool offers a comprehensive suite for analyzing and visualizing the free energy landscape derived from…☆21Updated 3 months ago