compsciencelab / mdCATHLinks
This repository houses all the scripts and notebooks utilized for generating, analyzing, and validating the mdCATH dataset. Some user examples are also available.
☆43Updated 7 months ago
Alternatives and similar repositories for mdCATH
Users that are interested in mdCATH are comparing it to the libraries listed below
Sorting:
- Composing Unbalanced Flows for Flexible Docking and Relaxation (ICLR 2025)☆43Updated last week
- A benchmark for 3D biomolecular structure prediction models☆60Updated last month
- Learning to design protein-protein interactions with enhanced generalization (ICLR 2024)☆44Updated 5 months ago
- Boltzmann-ranked alternative protein conformations from reduced-MSA AlphaFold2☆48Updated 2 weeks ago
- Implementation of the Confidence Bootstrapping procedure for protein-ligand docking.☆26Updated last year
- Implementation of Protein Invariant Point Packer (PIPPack)☆32Updated last year
- protein structure generation with sparse all-atom denoising models☆32Updated 3 weeks ago
- Extension of ThermoMPNN for double mutant predictions☆33Updated 3 months ago
- code for SeqDance/ESMDance, biophysics-informed protein language models☆37Updated 2 months ago
- Codebase of the paper "Str2Str: A Score-based Framework for Zero-shot Protein Conformation Sampling" (ICLR 2024)☆78Updated last year
- Sidechain conditioning and modeling for full-atom protein sequence design☆107Updated 3 months ago
- Pose checks for 3D Structure-based Drug Design methods☆82Updated 7 months ago
- ☆27Updated last week
- Benchmarking code accompanying the release of `bioemu`☆31Updated last week
- Code for the paper "Learning to engineer protein flexibility".☆18Updated 2 months ago
- Structure-conditioned masked language modeling for protein sequence design☆64Updated last year
- Send data to and from pymol from a remote server (e.g. a cluster running deep learning workflows)☆27Updated 4 months ago
- ☆65Updated last year
- This is the official code repository for the paper FLOP: Tasks for Fitness Landscapes Of Protein wildtypes by Groth et al.☆22Updated 2 years ago
- A Score-Only Adaptation of AlphaFold3 for Biomolecular Structure Evaluation☆55Updated 3 weeks ago
- DFMDock (Denoising Force Matching Dock), a diffusion model that unifies sampling and ranking within a single framework.☆46Updated last week
- ☆27Updated 6 months ago
- ☆31Updated 11 months ago
- Convert coarse-grained protein structure to all-atom model☆39Updated 2 weeks ago
- IDPFold test version☆21Updated 9 months ago
- Data sharing for High-throughput Prediction of Changes in Protein Conformational Distributions with Subsampled AlphaFold2☆39Updated last year
- This repository implements Gibbs sampling with Graph-based Smoothing☆38Updated last year
- Fast and accurate molecular docking with an AI pose scoring function☆40Updated last year
- ☆32Updated last year
- Training and inference code for ShEPhERD: Diffusing shape, electrostatics, and pharmacophores for bioisosteric drug design [ICLR 2025 ora…☆68Updated 2 weeks ago