agrybauskas / rotagLinks
A collection of tools that generate and analyse side-chain rotamer libraries
☆10Updated last week
Alternatives and similar repositories for rotag
Users that are interested in rotag are comparing it to the libraries listed below
Sorting:
- Some scripts that I keep using over and over.☆21Updated 6 months ago
- Tutorial files☆12Updated last year
- Pocket to Concavity is a tool for refinement of Protein-Ligand binding site shape from alpha-spheres☆16Updated last year
- ☆18Updated last year
- Code for ApoDock☆21Updated 9 months ago
- some tools for working with protein (PDB) files in tensorflow☆11Updated 6 years ago
- Demos of many Rosetta applications☆20Updated 7 months ago
- Rosetta FunFolDes – a general framework for the computational design of functional proteins.☆21Updated 6 years ago
- ☆15Updated 7 years ago
- DiffDock implementation that adds support for HPC execution using Slurm and Singularity☆26Updated 8 months ago
- Protein-Ligand Interaction Fingerprints☆21Updated 5 years ago
- Clusters protein chains based on CA distance difference☆16Updated 11 months ago
- EViS: an Enhanced Virtual Screening Approach based on Pocket Ligand Similarity☆14Updated 4 years ago
- ☆20Updated 3 years ago
- ☆15Updated 4 months ago
- Repository for Fast Non-autoregressive Inverse Folding with Discrete Diffusion☆18Updated last year
- ProteinFeatureAnalyzer extracts, analyzes and visualizes features from protein structures.☆14Updated 5 years ago
- Repo for the publication titled: "Key Interaction Networks: Identifying Evolutionarily Conserved Non-Covalent Interaction Networks Across…☆18Updated 2 years ago
- ☆27Updated last month
- A Light-Weight And Interpretable Molecular Docking Model☆24Updated last year
- Scores for Hydrophobicity and Charges based on SASAs☆40Updated 7 months ago
- example demonstrating a free energy estimation starting from OFF and OpenMM☆12Updated 5 years ago
- development repository for PyInteraph2☆22Updated 10 months ago
- Automatic Retrieval and ClusTering of Interfaces in Complexes from 3D structural information☆32Updated this week
- This repository provides with custom code and analysis scripts to generate structural ensembles of intrinsically disordered proteins by u…☆19Updated 2 months ago
- Subpocket-based fingerprint for kinase pocket comparison☆33Updated 2 years ago
- Tools to build coarse grained models and perform simulations with OpenMM☆25Updated 3 years ago
- De novo design of small molecule binding sites into proteins☆12Updated 4 years ago
- Modelling protein conformational landscape with Alphafold☆54Updated 4 months ago
- MSMD (mixed-solvent molecular dynamics) engine and analysis tools☆19Updated 9 months ago