dkoes / shapedbLinks
☆16Updated 6 years ago
Alternatives and similar repositories for shapedb
Users that are interested in shapedb are comparing it to the libraries listed below
Sorting:
- Lamarckian Evolutionary Algorithm for de novo Drug Design☆27Updated 2 years ago
- Shape-based alignment of molecules using 3D point-based representation☆22Updated last year
- GaudiMM: A modular optimization platform for molecular design☆32Updated last year
- Protein-Ligand Interaction Fingerprints☆21Updated 4 years ago
- Implementation of the SolTranNet tool utilizing the molecular transformer to predict aqueous solubility☆39Updated 4 years ago
- Tools and routines to calculate distances between synthesis routes and to cluster them.☆28Updated 8 months ago
- Python API for Pharmer☆12Updated 6 years ago
- MMTSB Tool Set☆32Updated 2 weeks ago
- DENOPTIM is a software package for de novo design and virtual screening of functional molecules of any kind.☆38Updated last month
- Tautomer ratios in solution☆26Updated 4 years ago
- Software tools for fragment-based drug discovery (FBDD)☆27Updated 5 years ago
- Protocols and tools to run (automated) atomistic simulations of enzyme-ligand systems☆21Updated 4 years ago
- A repo for analysis of ensembles of protein-ligand complexes☆30Updated 10 months ago
- Open Drug Discovery Toolkit (ODDT) Notebooks 101☆20Updated 7 years ago
- Modeling Tanimoto distributions for RDKit☆18Updated 5 years ago
- 2D/3D generation for small compounds☆33Updated 5 years ago
- ☆28Updated last year
- Official code for the publication "HyFactor: Hydrogen-count labelled graph-based defactorization Autoencoder".☆18Updated 2 years ago
- // PROJECT PAUSED FOR NOW (lack of capacity) // Protein cavity identification and automatic subpocket decomposition☆45Updated 2 years ago
- faster docking☆19Updated 4 years ago
- LIGSIFT: An open-source tool for ligand structural alignment and virtual screening☆15Updated 7 years ago
- Jupyter Notebook Tutorials for Creating Chemical Space Networks☆38Updated last year
- Structure-informed machine learning for kinase modeling☆58Updated this week
- ☆18Updated 2 years ago
- A Python program for QM/MM Simulations based on the Perturbed Matrix Method☆26Updated 2 years ago
- Given an RDKit molecule that does not sanitise, correct it until it does☆42Updated last year
- ProCare: A Point Cloud Registration Approach to Align Protein Cavities☆30Updated 2 years ago
- ☆18Updated 2 years ago
- ☆17Updated 2 years ago
- Collection of scripts / notebooks to reliably select datasets☆29Updated last year