metamolecular / osraLinks
OSRA source from http://cactus.nci.nih.gov/osra/
☆34Updated 12 years ago
Alternatives and similar repositories for osra
Users that are interested in osra are comparing it to the libraries listed below
Sorting:
- 2D/3D generation for small compounds☆33Updated 5 years ago
- Given an image of a molecule create a smiles or mol represenatation.☆25Updated 4 years ago
- Python library and command-line tool for extracting compounds from scientific literature. Written in Python.☆47Updated 5 years ago
- Challenge inputs, details, and results for the SAMPL6 series of challenges☆54Updated 3 years ago
- CheTo - Chemical Topic Modeling☆33Updated 4 years ago
- Recognising hand-drawn molecules with neural networks☆31Updated 3 years ago
- A Python wrapper for the Chemistry Development Kit (CDK)☆38Updated 3 months ago
- RXN fork of OpenNMT-py - Open Source Neural Machine Translation in PyTorch☆26Updated last year
- Autonomous characterization of molecular compounds from small datasets without descriptors☆45Updated 6 months ago
- Modeling Tanimoto distributions for RDKit☆18Updated 5 years ago
- DENOPTIM is a software package for de novo design and virtual screening of functional molecules of any kind.☆38Updated 2 months ago
- RDKit wrapper☆50Updated last year
- Two algorithms to fragment molecules into specified molecular subunits (e.g. functional groups)☆35Updated 3 years ago
- Given an RDKit molecule that does not sanitise, correct it until it does☆42Updated last year
- A collection of scripts for retrieving, storing, and querying SureChEMBL data.☆41Updated last year
- Shape-based alignment of molecules using 3D point-based representation☆22Updated last year
- An open set of tools for automating tasks relating to small molecules☆68Updated 4 years ago
- Lamarckian Evolutionary Algorithm for de novo Drug Design☆27Updated 2 years ago
- Machine learning predictions of bond dissociation energy☆66Updated last year
- Message Passing Neural Networks for Atomic/Bond Property Prediction☆19Updated 5 years ago
- RDKit Tools for the IPython Notebook☆46Updated 7 years ago
- Retrosynthesis by template prediction (a la Segler and Waller)☆30Updated 7 years ago
- Open Drug Discovery Toolkit (ODDT) Notebooks 101☆20Updated 7 years ago
- Chemical Structure Handling for Pandas DataFrames☆34Updated 2 years ago
- Interactive plots with chemical structures☆15Updated 6 years ago
- Various tutorials about MD setup and analysis, protein-ligand docking, machine learning and lots of other interesting things.☆35Updated 5 years ago
- ☆16Updated 6 years ago
- Jupyter Notebook Tutorials for Creating Chemical Space Networks☆38Updated 2 years ago
- GaudiMM: A modular optimization platform for molecular design☆32Updated last year
- Containerised components for cheminformatics and computational chemistry☆36Updated 2 years ago