SiMolecule / centresLinks
Perception and labelling of stereogenic centres in chemical structures
☆19Updated last year
Alternatives and similar repositories for centres
Users that are interested in centres are comparing it to the libraries listed below
Sorting:
- Matrix factorization and deep learning for molecular property prediction☆13Updated 6 years ago
- ☆16Updated 6 years ago
- Protein-Ligand Interaction Fingerprints☆21Updated 5 years ago
- 2D/3D generation for small compounds☆33Updated 5 years ago
- Tools and routines to calculate distances between synthesis routes and to cluster them.☆28Updated 9 months ago
- A novel approach to pose selection in protein-ligand docking based on graph theory.☆20Updated 9 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
- Modeling Tanimoto distributions for RDKit☆18Updated 5 years ago
- CheTo - Chemical Topic Modeling☆33Updated 4 years ago
- Code available for the quantitative pharmacophores☆12Updated 3 years ago
- SMSD is a Java library for detecting Maximum Common Subgraphs (MCS) and substructures between small molecules.☆47Updated 4 months ago
- A collection of scripts for retrieving, storing, and querying SureChEMBL data.☆41Updated last year
- Python script that creates 2D protein-ligand interaction images☆14Updated 7 years ago
- A parallel molecular docking program based on AutoDock Vina☆19Updated 3 months ago
- open toolbox for structural comparison☆13Updated 7 years ago
- AstraZeneca add-ons to Orange.☆23Updated 5 years ago
- Lamarckian Evolutionary Algorithm for de novo Drug Design☆27Updated 2 years ago
- protein docking using a density-based descriptor for atoms charge and dynamics☆14Updated 3 years ago
- A bayesian retrosynthesis algorithm☆14Updated 5 years ago
- Synthesis of molecules from fragments into larger molecules using graph-based representations and techniques.☆13Updated 10 years ago
- ☆14Updated 3 years ago
- Automated omics-scale protein modeling and simulation setup.☆53Updated 4 years ago
- A high-quality hand-curated logD7.4 dataset of 1,130 compounds☆22Updated 8 years ago
- A validating SMILES parser, with support for incomplete SMILES☆29Updated last year
- Shape-based alignment of molecules using 3D point-based representation☆22Updated last year
- A lightweight generic cheminformatics toolkit☆19Updated 9 years ago
- Model Evaluation Toolkit☆27Updated 6 years ago
- ☆17Updated 3 years ago
- Tautomer ratios in solution☆27Updated 4 years ago