fimrie / DenseFSLinks
☆11Updated last year
Alternatives and similar repositories for DenseFS
Users that are interested in DenseFS are comparing it to the libraries listed below
Sorting:
- SE(3)-equivariant point cloud networks for virtual screening☆23Updated 2 years ago
- ☆14Updated 3 years ago
- Protein-Ligand Interaction Fingerprints☆21Updated 4 years ago
- ☆28Updated last year
- A collection of tools that generate and analyse side-chain rotamer libraries☆10Updated 3 weeks ago
- Python script that creates 2D protein-ligand interaction images☆14Updated 7 years ago
- Paper for release☆11Updated 4 years ago
- Tools and routines to calculate distances between synthesis routes and to cluster them.☆27Updated 6 months ago
- Tautomer ratios in solution☆26Updated 4 years ago
- Molecular Property Prediction using GP with a SOAP kernel☆21Updated 4 years ago
- faster docking☆19Updated 4 years ago
- Genetic algorithm to convert 3D-RISM solvent densities to explicit water molecules in binding pockets☆12Updated 7 years ago
- Subpocket-based fingerprint for kinase pocket comparison☆34Updated 2 years ago
- ProCare: A Point Cloud Registration Approach to Align Protein Cavities☆30Updated 2 years ago
- a toolbox for the manipulation, modelling and analysis of molecular structures☆27Updated last year
- ☆26Updated 2 years ago
- ☆15Updated last month
- ☆16Updated 3 years ago
- ☆14Updated 3 years ago
- GaudiMM: A modular optimization platform for molecular design☆32Updated last year
- Python 3 fork for the preparation scripts contained in AutoDockTools☆20Updated 4 years ago
- Lamarckian Evolutionary Algorithm for de novo Drug Design☆27Updated 2 years ago
- Models trained on the SPICE dataset☆10Updated 3 years ago
- Pytorch implementation of Pocket2Drug: a generative deep learning model to predict binding drugs for ligand-binding sites.☆22Updated 3 years ago
- Robust and stable clustering of molecular dynamics simulation trajectories.☆18Updated 3 years ago
- Probabilistic Inference for NOvel Therapeutics☆15Updated 3 years ago
- Flexible Artificial Intelligence Docking☆17Updated 2 months ago
- Official code for the publication "HyFactor: Hydrogen-count labelled graph-based defactorization Autoencoder".☆18Updated 2 years ago
- Protein surface topographical mapping tool☆28Updated 2 years ago
- Software tools for fragment-based drug discovery (FBDD)☆27Updated 5 years ago