freesasa / freesasa-python
FreeSASA Python Module
☆54Updated last year
Alternatives and similar repositories for freesasa-python:
Users that are interested in freesasa-python are comparing it to the libraries listed below
- Create or modify Rosetta params files (topology files) from scratch, RDKit mols or another params file☆32Updated last year
- Trusted force field files for gromacs☆47Updated 6 months ago
- Calculation of interatomic interactions in molecular structures☆91Updated 8 months ago
- Simple protein-ligand complex simulation with OpenMM☆84Updated last year
- An open-source library for the analysis of protein interactions.☆29Updated 3 years ago
- Python package for the analysis of natural and modified peptides using a set of modules to study their sequences☆33Updated 3 months ago
- ☆68Updated 10 months ago
- Modeling with limited data☆57Updated 5 months ago
- pyPept: a python library to generate atomistic 2D and 3D representations of peptides☆70Updated 8 months ago
- ☆88Updated 2 months ago
- Calculation of interatomic interactions in molecular structures☆73Updated 3 years ago
- A python module to plot secondary structure schemes☆25Updated last year
- EnzyHTP is a python library that automates the complete life-cycle of enzyme modeling☆21Updated last week
- Full automation of relative protein-ligand binding free energy calculations in GROMACS☆44Updated 4 years ago
- Python tutorial for estimating and clustering free energy landscapes with InfleCS.☆28Updated 3 years ago
- Collection of Python scripts to setup and run simulations with OpenMM☆17Updated 4 years ago
- Fully automated high-throughput MD pipeline☆60Updated this week
- A python toolkit for analysing membrane protein-lipid interactions.☆63Updated 2 years ago
- ☆58Updated last week
- Kinase-focused fragment library☆65Updated 3 months ago
- Gaussian Accelerated Molecular Dynamics (GaMD) is a computational method for both unconstrained enhanced sampling and free energy calcula…☆81Updated last week
- Computational Chemistry Workflows☆54Updated 2 years ago
- Gypsum-DL is a free, open-source program that converts 1D and 2D small-molecule representations (SMILES strings or flat SDF files) into 3…☆53Updated 3 months ago
- A knowledge-based method for determining small molecule binding "hotspots".☆35Updated last year
- Biobb (BioExcel building blocks) packages are Python building blocks that create new layer of compatibility and interoperability over pop…☆58Updated last month
- Deep Site and Docking Pose (DSDP) is a blind docking strategy accelerated by GPUs, developed by Gao Group. For the site prediction part, …☆57Updated 6 months ago
- PyAutoFEP: an automated FEP workflow for GROMACS integrating enhanced sampling methods☆75Updated last year
- A set of python tools to deal with PDB chemical components definitions for small molecules, taken from the wwPDB Chemical Component Dicti…☆56Updated 2 months ago
- Package for storage and analysis of virtual screenings run with AutoDock-GPU and AutoDock Vina☆47Updated this week
- ☆37Updated last year