agrybauskas / rotagLinks
A collection of tools that generate and analyse side-chain rotamer libraries
☆10Updated this week
Alternatives and similar repositories for rotag
Users that are interested in rotag are comparing it to the libraries listed below
Sorting:
- Pocket to Concavity is a tool for refinement of Protein-Ligand binding site shape from alpha-spheres☆16Updated 10 months ago
- Tutorial files☆11Updated last year
- Some scripts that I keep using over and over.☆19Updated last month
- Rosetta FunFolDes – a general framework for the computational design of functional proteins.☆21Updated 6 years ago
- ☆15Updated 5 months ago
- Code for ApoDock☆20Updated 4 months ago
- Clusters protein chains based on CA distance difference☆16Updated 6 months ago
- ☆18Updated last year
- some tools for working with protein (PDB) files in tensorflow☆11Updated 6 years ago
- This repository provides with custom code and analysis scripts to generate structural ensembles of intrinsically disordered proteins by u…☆19Updated 8 months ago
- ☆15Updated 7 years ago
- DiffDock implementation that adds support for HPC execution using Slurm and Singularity☆26Updated 3 months ago
- ☆26Updated 3 weeks ago
- De novo design of small molecule binding sites into proteins☆12Updated 4 years ago
- Physical energy function for protein sequence design☆33Updated 2 years ago
- Automatic Retrieval and ClusTering of Interfaces in Complexes from 3D structural information☆30Updated last month
- A bridge between Biotite and OpenMM☆15Updated 5 months ago
- Protein-Ligand Interaction Fingerprints☆20Updated 4 years ago
- ☆15Updated this week
- FASTDock: A Pipeline for Allosteric Drug Discovery - example scripts and jupyter notebook☆18Updated 2 years ago
- EViS: an Enhanced Virtual Screening Approach based on Pocket Ligand Similarity☆14Updated 3 years ago
- ☆15Updated 4 years ago
- A surface-based deep learning approach for the prediction of ligand binding sites on proteins☆44Updated 2 years ago
- Python package for handling ModelCIF mmCIF and BinaryCIF files☆13Updated last week
- Building more accurate protein structures from backbone torsion angles☆14Updated 5 months ago
- MSMD (mixed-solvent molecular dynamics) engine and analysis tools☆19Updated 5 months ago
- Ligand binding site prediction and virtual screening☆12Updated 6 years ago
- A Light-Weight And Interpretable Molecular Docking Model☆22Updated 10 months ago
- KIF - Key Interactions Finder. A python package to identify the key molecular interactions that regulate any conformational change.☆30Updated 3 months ago
- scripts to find PBD structures for cancer driver proteins☆31Updated 6 months ago