AZCompTox / AZOrangeLinks
AstraZeneca add-ons to Orange.
☆23Updated 5 years ago
Alternatives and similar repositories for AZOrange
Users that are interested in AZOrange are comparing it to the libraries listed below
Sorting:
- Tool for mining structure-property relationships from chemical datasets☆16Updated last month
- Protein-Ligand Interaction Fingerprints☆21Updated 5 years ago
- 2D/3D generation for small compounds☆33Updated 5 years ago
- GaudiMM: A modular optimization platform for molecular design☆32Updated last year
- Standardization workflow for QSAR-ready chemical structures pre-treatment. See "release" tab for the latest version and sample files!☆22Updated last year
- faster docking☆19Updated 4 years ago
- Software tools for fragment-based drug discovery (FBDD)☆27Updated 5 years ago
- Python script that creates 2D protein-ligand interaction images☆14Updated 7 years ago
- Open Drug Metabolism & PharmacoKinetics (OpenDMPK) is an open source data resource and toolkit for predicting drug metabolism and pharmac…☆26Updated 4 years ago
- PCA and normal mode analysis of proteins☆19Updated last year
- Tautomer ratios in solution☆26Updated 4 years ago
- pains filter using rdktit☆11Updated 10 years ago
- LIGSIFT: An open-source tool for ligand structural alignment and virtual screening☆15Updated 7 years ago
- Robust and stable clustering of molecular dynamics simulation trajectories.☆19Updated 3 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 11 months ago
- Containerised components for cheminformatics and computational chemistry☆36Updated 2 years ago
- Code to accompany "Practical Cheminformatics With Open Source Software"☆16Updated 3 years ago
- blogpost notebooks☆20Updated 5 years ago
- Parallelized Open Babel & Autodock suite Pipeline☆24Updated 7 years ago
- A validating SMILES parser, with support for incomplete SMILES☆29Updated 11 months ago
- A Python toolkit to compute molecular features and predict activities and properties of small molecules☆21Updated 3 years ago
- Automated de novo design of drug-like molecular libraries based on deep learning multi-objective optimization☆13Updated 5 years ago
- Subpocket-based fingerprint for kinase pocket comparison☆33Updated 2 years ago
- MMTSB Tool Set☆32Updated this week
- A Python program for QM/MM Simulations based on the Perturbed Matrix Method☆26Updated 2 years ago
- Shape-based alignment of molecules using 3D point-based representation☆22Updated last year
- Challenge inputs, details, and results for the SAMPL6 series of challenges☆54Updated 3 years ago
- Modeling Tanimoto distributions for RDKit☆18Updated 5 years ago
- Official code for the publication "HyFactor: Hydrogen-count labelled graph-based defactorization Autoencoder".☆18Updated 2 years ago