Calculates hydrogen-bond interaction tables for protein-small molecule complexes, based on protein PDB and protonated ligand MOL2 structure input. Raschka et al. (2018) J. Computer-Aided Molec. Design
☆28Nov 6, 2019Updated 6 years ago
Alternatives and similar repositories for Hbind
Users that are interested in Hbind are comparing it to the libraries listed below
Sorting:
- A parallel molecular docking program based on AutoDock Vina☆19Sep 29, 2025Updated 5 months ago
- python simulation interface for molecular modeling. To cite this software publication: https://www.sciencedirect.com/science/article/pii/…☆13Aug 24, 2016Updated 9 years ago
- A Python toolbox to work with molecular similarity☆44Sep 9, 2025Updated 5 months ago
- ☆12Jan 12, 2015Updated 11 years ago
- Ligand-Receptor docking with AutoDock Vina☆12Mar 21, 2024Updated last year
- ☆12Mar 26, 2020Updated 5 years ago
- psfmi: Predictor Selection Functions for Logistic and Cox regression models in multiply imputed datasets☆12Oct 26, 2025Updated 4 months ago
- Python based Graphical User Interface for generating input files for and running molecular dynamic simulation.☆10Aug 27, 2024Updated last year
- Precompiled Windows binaries for GROMACS☆11May 10, 2022Updated 3 years ago
- A bash script for an automated Rosetta Abinitio folding simulation on an HPC☆11Aug 29, 2020Updated 5 years ago
- A toolkit for predicting the binding mode of small molecules interacting with proteins based on interfacial rigidification, as assessed b…☆10Nov 22, 2016Updated 9 years ago
- McDock: Simple Monte Carlo docking algorithm in C++☆11Feb 10, 2017Updated 9 years ago
- Learning Neural Generative Dynamics for Molecular Conformation Generation (ICLR 2021)☆46Aug 3, 2021Updated 4 years ago
- 2D/3D generation for small compounds☆33Feb 2, 2020Updated 6 years ago
- A docker image containing changes applied to the ETKDG conformer generator workflow, with example scripts.☆11Jun 15, 2019Updated 6 years ago
- Data files for the molecular modelling course☆13Jan 26, 2024Updated 2 years ago
- Python package for virtual screening of generated molecules using autodock-vina and tensorflow☆14Mar 22, 2021Updated 4 years ago
- PyDock Tutorial☆35Jul 2, 2018Updated 7 years ago
- ☆135Nov 18, 2018Updated 7 years ago
- An MPI based parallel implementation of Autodock Vina☆17Apr 3, 2020Updated 5 years ago
- ☆32Jan 27, 2024Updated 2 years ago
- ABC of chemoinformatics☆20Aug 3, 2018Updated 7 years ago
- A novel approach to pose selection in protein-ligand docking based on graph theory.☆20Nov 22, 2016Updated 9 years ago
- WaterDock-2.0 implementation with Akshay Sridhar☆21Nov 2, 2023Updated 2 years ago
- MEGADOCK on Google Colaboratory☆20Oct 2, 2023Updated 2 years ago
- ☆28Dec 11, 2025Updated 2 months ago
- Accurately speed up AutoDock Vina☆161Nov 7, 2023Updated 2 years ago
- Comprehensive library for fast, GPU accelerated molecular gridding for deep learning workflows☆156Nov 3, 2025Updated 3 months ago
- Python GUI program for a quick estimation of physicochemical properties of molecules.☆44Sep 13, 2018Updated 7 years ago
- ATTRACT program suite for macromolecular docking (protein-protein, protein-nucleic acid, protein-peptide)☆19Jul 18, 2025Updated 7 months ago
- Protein-Protein Docking using Genetic Algorithm☆20Feb 8, 2026Updated 2 weeks ago
- Explainable Substructure Partition Fingerprint for Protein, Drug, and More (NeurIPS 19 LMRL Workshop)☆18Oct 30, 2019Updated 6 years ago
- Tools making use of BiopLib☆18Nov 21, 2025Updated 3 months ago
- Chemical perception tree automated exploration tool.☆19Aug 14, 2018Updated 7 years ago
- The Biochemical Algorithms Library☆74May 24, 2022Updated 3 years ago
- Parallelized Open Babel & Autodock suite Pipeline☆24Mar 15, 2018Updated 7 years ago
- screenlamp is a Python toolkit for hypothesis-driven virtual screening☆24Mar 19, 2018Updated 7 years ago
- A collection of PyMOL plugins to visualize atomic bonds.☆22Sep 2, 2020Updated 5 years ago
- ☆14Jul 14, 2023Updated 2 years ago