aethertier / secstructartist
A python module to plot secondary structure schemes
☆25Updated last year
Alternatives and similar repositories for secstructartist:
Users that are interested in secstructartist are comparing it to the libraries listed below
- Fully automated high-throughput MD pipeline☆56Updated last month
- Toolkit for open antiviral drug discovery by the ASAP Discovery Consortium☆35Updated last week
- ☆69Updated 8 months ago
- The public versio☆47Updated last year
- ☆30Updated 5 months ago
- EnzyHTP is a python library that automates the complete life-cycle of enzyme modeling☆15Updated this week
- Computational Chemistry Workflows☆54Updated 2 years ago
- Random Acceleration Molecular Dynamics in GROMACS☆35Updated 8 months 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 2 months ago
- Package for storage and analysis of virtual screenings run with AutoDock-GPU and AutoDock Vina☆46Updated this week
- CosolvKit is a versatile tool for cosolvent MD preparation and analysis☆23Updated last month
- FEP-SPell-ABFE: An Open Source Alchemical Absolute Binding Free Energy Calculation Workflow for Drug Discovery☆47Updated 2 months ago
- moldrug (AKA mouse) is a Python package for drug-oriented optimization on the chemical space ☆31Updated last week
- Machine learning accelerated docking screens☆33Updated 2 months ago
- Full automation of relative protein-ligand binding free energy calculations in GROMACS☆44Updated 3 years ago
- Input files for GROMACS tutorials written for the Journal of Physical Chemistry B☆18Updated 8 months ago
- ☆55Updated last year
- ☆13Updated 3 months ago
- Molecular Library Toolbox☆57Updated 3 weeks ago
- Automated molecular dynamics simulations workflow for high-throughput assessment of protein-ligand dynamics☆18Updated last year
- KIF - Key Interactions Finder. A python package to identify the key molecular interactions that regulate any conformational change.☆29Updated 9 months ago
- Cryptic pocket prediction using AlphaFold 2☆22Updated 2 years ago
- Tool to predict water molecules placement and energy in ligand binding sites☆28Updated this week
- Gaussian Accelerated Molecular Dynamics (GaMD) is a computational method for both unconstrained enhanced sampling and free energy calcula…☆78Updated 9 months ago
- An OpenMM plugin that implements the Alchemical Transfer Potential☆40Updated last year
- mdciao: Accessible Analysis and Visualization of Molecular Dynamics Simulation Data☆32Updated last week
- Python package built on NAMD/OpenMM and OpenMMTools to perform binding free energy calculations using the TIES protocol.☆32Updated last year
- Tutorial on the setup and simulation of a membrane protein with AMBER Lipid21 and PACKMOL-Memgen☆58Updated last year
- Novana is a cheminformatics tool that extends the decomposition of molecules into Bemis-Murcko frameworks.☆51Updated last week