rebelot / schrodinger_utils
Various integrations to the Schrodinger ecosystem. With major interest on analysis tools for Molecular Dynamics simulations run with Desmond.
☆19Updated 9 months ago
Alternatives and similar repositories for schrodinger_utils:
Users that are interested in schrodinger_utils are comparing it to the libraries listed below
- MSMD (mixed-solvent molecular dynamics) engine and analysis tools☆18Updated this week
- Data set of protein-ligand complexes with reliable experimental structures and affinities☆29Updated last month
- Cryptic pocket prediction using AlphaFold 2☆22Updated 2 years ago
- A repository of the analysis and simulation tools for biomolecular modeling, simulations and drug discovery☆11Updated 3 weeks ago
- Streamlined version of VirtualFlow combining both VFVS and VFLP☆18Updated last year
- A versatile workflow for the generation of receptor-based pharmacophore models for virtual screening☆24Updated last week
- development repository for PyInteraph2☆22Updated last week
- InteractionDrawer is a JavaScript library for the drawing of highly interactive 2D ligand interaction diagrams.☆20Updated last year
- WaterDock-2.0 implementation with Akshay Sridhar☆15Updated last year
- An implementation of the Solubility Forecast Index (SFI)☆20Updated 2 years ago
- Code to accompany "Practical Cheminformatics With Open Source Software"☆16Updated 3 years ago
- Python API for Pharmer☆11Updated 5 years ago
- Machine Learning Boosted Docking (HASTEN): Accelerate Structure-based Virtual Screening☆37Updated last year
- Implementation of Shape and Electrostatic similarity metric in deepFMPO.☆43Updated 3 years ago
- CReM-dock: generation of chemically reasonable molecules guided by molecular docking☆23Updated this week
- ☆10Updated 6 years ago
- Tool to predict water molecules placement and energy in ligand binding sites☆28Updated 2 weeks ago
- KIF - Key Interactions Finder. A python package to identify the key molecular interactions that regulate any conformational change.☆29Updated 10 months ago
- ☆17Updated last year
- EnzyDock: Protein–Ligand Docking of Multiple Reactive States along a Reaction Coordinate in Enzymes☆10Updated 6 months ago
- Simulation-Enabled Estimation of Kinetic Rates - Version 2☆28Updated 3 weeks ago
- ☆21Updated 3 months ago
- Jupyter Notebook Tutorials for Creating Chemical Space Networks☆34Updated last year
- ☆12Updated 8 months ago
- Computational Chemistry Workflows☆54Updated 2 years ago
- SubPEx (Sub-Pocket Explorer) is a tool to enhance ensemble (multiple-receptor/relaxed-complex) virtual screening. It uses weighted ensemb…☆16Updated 10 months ago
- ☆18Updated 3 years ago
- DeepDelta is a pairwise deep learning approach based on Chemprop that processes two molecules simultaneously and learns to predict proper…☆46Updated last year
- Collection of Python scripts to setup and run simulations with OpenMM☆16Updated 4 years ago
- Software tools for fragment-based drug discovery (FBDD)☆27Updated 4 years ago