pandegroup / vs-utilsLinks
Virtual screening and cheminformatics utilities
☆14Updated 9 years ago
Alternatives and similar repositories for vs-utils
Users that are interested in vs-utils are comparing it to the libraries listed below
Sorting:
- Utilities for working with the RDKit☆20Updated 9 years ago
- Utilities for interacting with PubChem☆18Updated 10 years ago
- See http://dx.doi.org/10.1039/C7SC04156J for more details☆11Updated 2 years ago
- Explain a SMARTS using SmartsView (K. Schomburg and M. Rarey)☆16Updated 4 years ago
- Challenge inputs, details, and results for the SAMPL6 series of challenges☆54Updated 3 years ago
- GaudiMM: A modular optimization platform for molecular design☆32Updated last year
- Data and analysis scripts for understanding molecular entropies, including conformer flexibility☆12Updated 4 years ago
- Tools and routines to calculate distances between synthesis routes and to cluster them.☆28Updated 9 months ago
- Protein-Ligand Interaction Fingerprints☆21Updated 5 years ago
- MMTSB Tool Set☆32Updated last week
- ☆12Updated 3 years ago
- OCEAN - Optimized Cross rEActivity estimatioN☆11Updated 5 years ago
- ☆16Updated 6 years ago
- ☆16Updated 6 years ago
- AstraZeneca add-ons to Orange.☆23Updated 5 years ago
- Implementation of the SolTranNet tool utilizing the molecular transformer to predict aqueous solubility☆39Updated 4 years ago
- Conda build recipe for the rdkit☆51Updated 4 years ago
- SMARTS: 'regular expressions' for chemical structures☆21Updated 7 years ago
- Modeling Tanimoto distributions for RDKit☆18Updated 5 years ago
- Tautomer ratios in solution☆26Updated 4 years ago
- Implementation grünif.ai: Interactive multi-parameter optimization of molecules in a continuous vector space☆31Updated 3 years ago
- A Docker-based, cloudable platform for the development of chemoinformatics-centric web applications and microservices.☆46Updated 7 months ago
- CheTo - Chemical Topic Modeling☆33Updated 4 years ago
- faster docking☆19Updated 4 years ago
- MolEnc: a molecular encoder using rdkit and OCaml.☆20Updated last month
- Shape-based alignment of molecules using 3D point-based representation☆22Updated last year
- pains filter using rdktit☆10Updated 10 years ago
- ☆14Updated 3 years ago
- A novel approach to pose selection in protein-ligand docking based on graph theory.☆20Updated 9 years ago
- Normal Mode Analysis for Macromolecules☆17Updated 8 years ago