open-reaction-database / ord-dataLinks
Official data repository for the Open Reaction Database
☆294Updated 2 months ago
Alternatives and similar repositories for ord-data
Users that are interested in ord-data are comparing it to the libraries listed below
Sorting:
- Python wrapper for the IBM RXN for Chemistry API☆218Updated 2 weeks ago
- Reaction fingerprints, atlases and classification. Code complementing our Nature Machine Intelligence publication on "Mapping the space o…☆190Updated 4 years ago
- RXNMapper: Unsupervised attention-guided atom-mapping. Code complementing our Science Advances publication on "Extraction of organic chem…☆330Updated 2 months ago
- Molecule Validation and Standardization☆176Updated 5 years ago
- CReM: chemically reasonable mutations framework☆246Updated this week
- A package to identify matched molecular pairs and use them to predict property changes.☆253Updated 4 months ago
- Tutorials to learn how to work with the RDKit☆299Updated 2 years ago
- Software package for computer aided synthesis planning☆241Updated last year
- Wrapper for RDKit's RunReactants to improve stereochemistry handling☆173Updated 2 years ago
- Open Parser for Systematic IUPAC Nomenclature. Chemical name to structure conversion☆185Updated last month
- Auto3D generates low-energy conformers from SMILES/SDF☆180Updated 4 months ago
- Descriptor computation(chemistry) and (optional) storage for machine learning☆270Updated 11 months ago
- Implementation of the Paper "Learning Continuous and Data-Driven Molecular Descriptors by Translating Equivalent Chemical Representations…☆241Updated 2 years ago
- A Python wrapper for PaDEL-Descriptor software☆217Updated 5 months ago
- Scoring of shape and ESP similarity with RDKit☆227Updated last month
- An automated scoring function to facilitate and standardize the evaluation of goal-directed generative models for de novo molecular desig…☆198Updated 2 weeks ago
- ☆273Updated 6 months ago
- Code complementing our manuscript on the prediction of chemical reaction yields (https://iopscience.iop.org/article/10.1088/2632-2153/abc…☆126Updated 3 years ago
- Text mining of chemical reactions☆109Updated 11 months ago
- CHARMM and AMBER forcefields for OpenMM (with small molecule support)☆325Updated this week
- ChEMBL database structure pipelines☆223Updated last month
- Chemical reaction data & benchmarks. Extraction and cleaning of data from Open Reaction Database (ORD)☆109Updated 2 months ago
- EPFL CH-457 "AI for chemistry"☆213Updated 5 months ago
- ☆252Updated last year
- ☆161Updated 2 years ago
- ScaffoldGraph is an open-source cheminformatics library, built using RDKit and NetworkX, for the generation and analysis of scaffold netw…☆187Updated 3 years ago
- SMILES Pair Encoding: A data-driven substructure representation of chemicals☆209Updated 2 years ago
- Package for Retrosynthetic Planning☆164Updated last week
- Some useful RDKit functions☆203Updated 3 weeks ago
- QSARtuna: QSAR model building with the optuna framework☆139Updated 11 months ago