salilab / pmiLinks
Python Modeling Interface
☆13Updated last month
Alternatives and similar repositories for pmi
Users that are interested in pmi are comparing it to the libraries listed below
Sorting:
- Repo for the publication titled: "Key Interaction Networks: Identifying Evolutionarily Conserved Non-Covalent Interaction Networks Across…☆18Updated last year
- Constant pH simulation with OpenMM☆13Updated 5 months ago
- chemmodlab: A Cheminformatics Modeling Laboratory for Fitting and Assessing Machine Learning Models☆17Updated 2 years ago
- Paper for release☆11Updated 3 years ago
- Modeling framework for eTRANSAFE project☆13Updated 3 weeks ago
- GaudiMM: A modular optimization platform for molecular design☆32Updated last year
- A novel approach to pose selection in protein-ligand docking based on graph theory.☆20Updated 8 years ago
- 🔍 Fit3D - An application for template-based detection of small structural motifs in protein structures and macromolecular structure data…☆11Updated 6 years ago
- A collection of molecular modelling tools for UCSF Chimera☆17Updated 6 years ago
- MMTSB Tool Set☆32Updated last week
- Compare molecular structures after energy minimization in various force fields.☆10Updated 5 years ago
- ☆15Updated 7 years ago
- a toolbox for the manipulation, modelling and analysis of molecular structures☆27Updated 10 months ago
- Lee-Ping's general purpose script for running OpenMM molecular dynamics simulations☆28Updated last year
- Code associated with "A Deep-Learning View of Chemical Space Designed to Facilitate Drug Discovery"☆21Updated 3 years ago
- Protein-Ligand Interaction Fingerprints☆20Updated 4 years ago
- Solvent network analysis. Hop is a python package based on MDAnalysis to analyze solvation dynamics.☆14Updated 6 years ago
- A parallel molecular docking program based on AutoDock Vina☆19Updated 3 weeks ago
- pKa estimates for proteins using an ensemble approach☆29Updated last month
- SAnDReS (Statistical Analysis of Docking Results and Scoring functions) is a free and open-source computational environment for the devel…☆20Updated 9 months ago
- Automated omics-scale protein modeling and simulation setup.☆53Updated 3 years ago
- Data and analysis scripts for understanding molecular entropies, including conformer flexibility☆11Updated 4 years ago
- ☆16Updated 6 years ago
- Python script that creates 2D protein-ligand interaction images☆14Updated 7 years ago
- Standardization workflow for QSAR-ready chemical structures pre-treatment. See "release" tab for the latest version and sample files!☆22Updated 11 months ago
- PCA and normal mode analysis of proteins☆18Updated last year
- Modeling Tanimoto distributions for RDKit☆17Updated 5 years ago
- ☆11Updated 2 years ago
- A Python toolbox to work with molecular similarity☆42Updated last year
- Lab policies, training, style guides, etc.☆34Updated last year