SiMolecule / centresLinks
Perception and labelling of stereogenic centres in chemical structures
☆18Updated 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
- open toolbox for structural comparison☆13Updated 6 years ago
- SMSD is a Java based software library for finding Maximum Common Subgraph (MCS)/ Substructure between small molecules.☆45Updated last year
- A collection of scripts for retrieving, storing, and querying SureChEMBL data.☆39Updated last year
- Modeling Tanimoto distributions for RDKit☆17Updated 5 years ago
- Automated omics-scale protein modeling and simulation setup.☆53Updated 3 years ago
- 2D/3D generation for small compounds☆32Updated 5 years ago
- Tools and routines to calculate distances between synthesis routes and to cluster them.☆24Updated 4 months ago
- A novel approach to pose selection in protein-ligand docking based on graph theory.☆20Updated 8 years ago
- ☆16Updated 6 years ago
- A lightweight generic cheminformatics toolkit☆19Updated 9 years ago
- Protein-Ligand Interaction Fingerprints☆20Updated 4 years ago
- Virtual screening and cheminformatics utilities☆14Updated 9 years ago
- Code available for the quantitative pharmacophores☆12Updated 2 years ago
- ☆14Updated 2 years ago
- A parallel molecular docking program based on AutoDock Vina☆19Updated last week
- CheTo - Chemical Topic Modeling☆32Updated 4 years ago
- 🔍 Fit3D - An application for template-based detection of small structural motifs in protein structures and macromolecular structure data…☆11Updated 6 years ago
- AstraZeneca add-ons to Orange.☆22Updated 5 years ago
- Challenge inputs, details, and results for the SAMPL6 series of challenges☆54Updated 3 years ago
- ☆11Updated 6 years ago
- Utilities for working with the RDKit☆20Updated 8 years ago
- A lightweight visualization tool for molecules and their properties☆15Updated 7 years ago
- Shape-based alignment of molecules using 3D point-based representation☆21Updated last year
- GaudiMM: A modular optimization platform for molecular design☆32Updated last year
- ☆17Updated 2 years ago
- Tool for mining structure-property relationships from chemical datasets☆16Updated 9 months ago
- Synthesis of molecules from fragments into larger molecules using graph-based representations and techniques.☆13Updated 9 years ago
- mGPfusion is a Gaussian process based method for predicting stability changes upon single and multiple mutations of proteins that comple…☆15Updated 7 years ago
- A high-quality hand-curated logD7.4 dataset of 1,130 compounds☆20Updated 7 years ago