schlessinger-lab / pyvolLinks
volume calculation and segmentation
☆36Updated last year
Alternatives and similar repositories for pyvol
Users that are interested in pyvol are comparing it to the libraries listed below
Sorting:
- Biobb (BioExcel building blocks) packages are Python building blocks that create new layer of compatibility and interoperability over pop…☆63Updated last week
- Package for storage and analysis of virtual screenings run with AutoDock-GPU and AutoDock Vina☆56Updated this week
- Computational Chemistry Workflows☆56Updated 3 years ago
- Fully automated docking pipeline (can be run in distributed environments)☆53Updated this week
- ☆99Updated 10 months ago
- MD pharmacophores and virtual screening☆34Updated 2 years ago
- MMTSB Tool Set☆32Updated last month
- Utilities to assist with Amber Molecular Dynamics structure preparation and MMPBSA.py energy methods☆19Updated 6 years ago
- Jupyter Notebook Tutorials for Creating Chemical Space Networks☆38Updated 2 years ago
- Ligand-Protein Interaction Mapping☆69Updated 7 months ago
- // PROJECT PAUSED FOR NOW (lack of capacity) // Protein cavity identification and automatic subpocket decomposition☆45Updated 2 years ago
- The code for the QuickVina homepage.☆36Updated 3 years ago
- ☆32Updated 8 months ago
- (Windows) AMDock: Assisted molecular docking with AutoDock4 and AutoDockVina☆67Updated 3 years ago
- Cloud-based Drug Binding Structure Prediction☆45Updated last month
- BINANA (BINding ANAlyzer) analyzes the geometries of predicted ligand poses to identify molecular interactions that contribute to binding…☆23Updated 5 months ago
- Toolkit for large scale ADMET modelling☆21Updated last week
- PyRod - Tracing water molecules in molecular dynamics simulations☆55Updated last month
- (Linux and macOS) AMDock: Assisted molecular docking with AutoDock4 and AutoDockVina☆74Updated 2 years ago
- A Consensus Docking Plugin for PyMOL☆79Updated last year
- MzDOCK - An Automated GUI based pipeline for Molecular Docking☆24Updated 3 months ago
- Fully automated high-throughput MD pipeline☆86Updated this week
- Open-source online virtual screening tools for large databases☆34Updated last week
- ☆17Updated last year
- Enumerate conformational, protomeric, and pH-related microstates for docking with AutoDock☆41Updated this week
- DSDPFlex: Flexible-Receptor Docking with GPU Acceleration☆23Updated this week
- Collection of Python scripts to setup and run simulations with OpenMM☆17Updated 5 years ago
- ☆28Updated 7 months ago
- A collections of scripts for working molecular dynamics simulations☆44Updated 4 months ago
- The Biochemical Library (BCL) integrates traditional small molecule cheminformatics tools with machine learning-based quantitative struct…☆34Updated last year