ingcoder / unomdLinks
Python package to run molecular dynamics simulation of a protein-ligand complex in a single line of code.
☆179Updated 4 months ago
Alternatives and similar repositories for unomd
Users that are interested in unomd are comparing it to the libraries listed below
Sorting:
- PandaDock: A Physics-Based Molecular Docking using Python☆94Updated last month
- This repository contains notebooks for the workshop Python for Cheminformatics-Driven Molecular Docking held on May 1, 2025 in collaborat…☆89Updated 8 months ago
- Interface to OpenMM for easy setup of molecular dynamic simulations of protein-ligand complexes☆159Updated last week
- Notebooks and environment set up for IQB 2024 workshop - Python for Molecular Docking☆72Updated last year
- Simple protein-ligand complex simulation with OpenMM☆91Updated 2 years ago
- Open-source tool to generate 3D-ready small molecules for virtual screening☆79Updated 2 months ago
- ☆92Updated last year
- Pipeline converting PDB files to docking-ready PDBQT format☆21Updated 9 months ago
- scikit-learn classes for molecular vectorization using RDKit☆202Updated 3 months ago
- Ligand-Protein Interaction Mapping☆75Updated 9 months ago
- binding free energy estimator 2☆137Updated 2 weeks ago
- Compilation of chemoinformatics and machine learning techniques☆62Updated 6 months ago
- An automatic workflow to perform MM/GB(PB)SA calculations from force field building, and structure optimization to free energy calculatio…☆128Updated 3 weeks ago
- PENSA - a collection of python methods for exploratory analysis and comparison of biomolecular conformational ensembles.☆148Updated 11 months ago
- AI-powered Virtual Screening☆85Updated 2 years ago
- Implementations of different GNNs from scratch for chemists☆161Updated last month
- Creating machine learning algorithms from scratch☆19Updated 9 months ago
- BitBIRCH clustering algorithm☆116Updated 3 months ago
- ☆63Updated 10 months ago
- Scoring of shape and ESP similarity with RDKit☆232Updated 5 months ago
- ☆67Updated 9 months ago
- PyAutoFEP: an automated FEP workflow for GROMACS integrating enhanced sampling methods☆204Updated 2 years ago
- Toolkit for free-energy calculation setup/analysis and biomolecular structure handling☆167Updated last week
- The Binding Affinity Tool (BAT.py) is a fully automated tool for absolute binding free energy (ABFE) and relative binding free energy (RB…☆219Updated last week
- ☆100Updated last year
- A Python package for processing molecules with RDKit in scikit-learn☆212Updated this week
- An Open-Source Molecular Builder and Free Energy Preparation Workflow☆138Updated 2 months ago
- DockStream: A Docking Wrapper to Enhance De Novo Molecular Design☆129Updated 2 years ago
- Merging, linking and placing compounds by stitching bound compounds together like a reanimated corpse☆203Updated last year
- Official Github for "PharmacoNet: deep learning-guided pharmacophore modeling for ultra-large-scale virtual screening" (Chemical Science)☆87Updated 6 months ago