mtplr / pyMol-cookbookLinks
Some notes (cookbook) for pyMol. Protein Crystallography course.
☆15Updated 4 years ago
Alternatives and similar repositories for pyMol-cookbook
Users that are interested in pyMol-cookbook are comparing it to the libraries listed below
Sorting:
- Cloud-based Drug Binding Structure Prediction☆38Updated 6 months ago
- DiffDock implementation that adds support for HPC execution using Slurm and Singularity☆26Updated 3 months ago
- Fully automated docking pipeline (can be run in distributed environments)☆48Updated last week
- Graph Attention Site Prediction (GrASP): Identifying Druggable Binding Sites Using Graph Neural Networks with Attention☆53Updated 2 months ago
- KIF - Key Interactions Finder. A python package to identify the key molecular interactions that regulate any conformational change.☆30Updated last week
- Automatic extraction of interacting compound-target pairs from ChEMBL.☆17Updated 3 months ago
- All in one Structure-Based Virtual Screening workflow based on the concept of consensus docking.☆47Updated 7 months ago
- Boltzmann-ranked alternative protein conformations from reduced-MSA AlphaFold2☆58Updated last month
- Fully automated high-throughput MD pipeline☆70Updated 2 weeks ago
- Scripts to do docking, single virtual screening, and etc.☆20Updated last year
- Academic license pre-required. While FEP Plus charge you 100,000 USD per year. Here comes the FEP-Minus, it is a Schrodinger FEP Plus ide…☆21Updated last year
- Free Parametrization for Small Molecules☆36Updated 3 weeks ago
- Data set of protein-ligand complexes with reliable experimental structures and affinities☆42Updated 7 months ago
- ☆27Updated 3 months ago
- ☆16Updated last month
- The OpenMM Cookbook and Tutorials☆47Updated 3 weeks ago
- // PROJECT PAUSED FOR NOW (lack of capacity) // Protein cavity identification and automatic subpocket decomposition☆44Updated 2 years ago
- The code for the QuickVina homepage.☆34Updated 2 years ago
- A pipeline that used ML model based on Rosetta descriptors to predict the binding affinity of protein-protein complexes☆36Updated 6 months ago
- Use AutoDock for Ligand-based Virtual Screening☆23Updated last year
- ☆45Updated 4 months ago
- Open-source online virtual screening tools for large databases☆30Updated last year
- Create or modify Rosetta params files (topology files) from scratch, RDKit mols or another params file☆35Updated 2 months ago
- ☆18Updated 3 years ago
- mdml: Deep Learning for Molecular Simulations☆47Updated 4 months ago
- Collection of scripts / notebooks to reliably select datasets☆29Updated last year
- Implementation of Shape and Electrostatic similarity metric in deepFMPO.☆45Updated 3 years ago
- Code for ApoDock☆20Updated 5 months ago
- Improving protein–ligand docking and screening accuracies by incorporating a scoring function correction term☆28Updated 9 months ago
- Interaction profile extraction, scoring, alignment and evaluation of ShEPhERD. [ICLR 2025]☆29Updated 2 weeks ago