open-reaction-database / ord-data
Official data repository for the Open Reaction Database
☆239Updated this week
Related projects ⓘ
Alternatives and complementary repositories for ord-data
- A package to identify matched molecular pairs and use them to predict property changes.☆214Updated last week
- RXNMapper: Unsupervised attention-guided atom-mapping. Code complementing our Science Advances publication on "Extraction of organic chem…☆293Updated 2 months ago
- Descriptor computation(chemistry) and (optional) storage for machine learning☆233Updated 3 weeks ago
- Implementation of the Paper "Learning Continuous and Data-Driven Molecular Descriptors by Translating Equivalent Chemical Representations…☆222Updated last year
- Python wrapper for the IBM RXN for Chemistry API☆175Updated 6 months ago
- CReM: chemically reasonable mutations framework☆209Updated this week
- ChEMBL database structure pipelines☆194Updated 2 months ago
- ScaffoldGraph is an open-source cheminformatics library, built using RDKit and NetworkX, for the generation and analysis of scaffold netw…☆167Updated 2 years ago
- active learning for accelerated high-throughput virtual screening☆163Updated 5 months ago
- Auto3D generates low-energy conformers from SMILES/SDF☆149Updated 3 months ago
- Tutorials to learn how to work with the RDKit☆265Updated last year
- Scoring of shape and ESP similarity with RDKit☆206Updated last year
- Molecule Validation and Standardization☆161Updated 4 years ago
- Some useful RDKit functions☆141Updated this week
- Reaction fingerprints, atlases and classification. Code complementing our Nature Machine Intelligence publication on "Mapping the space o…☆159Updated 3 years ago
- ☆339Updated last year
- Software package for computer aided synthesis planning☆213Updated 11 months ago
- Interaction Fingerprints for protein-ligand complexes and more☆372Updated 3 weeks ago
- ☆154Updated 2 years ago
- An automated scoring function to facilitate and standardize the evaluation of goal-directed generative models for de novo molecular desig…☆150Updated this week
- AI molecular design tool for de novo design, scaffold hopping, R-group replacement, linker design and molecule optimization.☆365Updated this week
- Plausibility checks for generated molecule poses.☆224Updated 3 months ago
- Molecular optimization by capturing chemist’s intuition using the Seq2Seq with attention and the Transformer☆143Updated last year
- A Python wrapper for PaDEL-Descriptor software☆184Updated last year
- Benchmarks for generative chemistry☆414Updated 9 months ago
- SMILES Pair Encoding: A data-driven substructure representation of chemicals☆184Updated last year
- a molecular descriptor calculator☆367Updated 9 months ago
- Pocket2Mol: Efficient Molecular Sampling Based on 3D Protein Pockets☆268Updated last year
- SMILES enumeration for QSAR modelling using LSTM recurrent neural networks☆220Updated 2 years ago
- A python package for chemical space visualization.☆116Updated 4 months ago