open-reaction-database / ord-data
Official data repository for the Open Reaction Database
☆250Updated last week
Alternatives and similar repositories for ord-data:
Users that are interested in ord-data are comparing it to the libraries listed below
- Python wrapper for the IBM RXN for Chemistry API☆183Updated 8 months ago
- CReM: chemically reasonable mutations framework☆214Updated last month
- RXNMapper: Unsupervised attention-guided atom-mapping. Code complementing our Science Advances publication on "Extraction of organic chem…☆296Updated 4 months ago
- Reaction fingerprints, atlases and classification. Code complementing our Nature Machine Intelligence publication on "Mapping the space o…☆170Updated 3 years ago
- Molecule Validation and Standardization☆166Updated 4 years ago
- Auto3D generates low-energy conformers from SMILES/SDF☆154Updated 5 months ago
- AI molecular design tool for de novo design, scaffold hopping, R-group replacement, linker design and molecule optimization.☆396Updated this week
- Schema for the Open Reaction Database☆96Updated last week
- ChEMBL database structure pipelines☆197Updated 4 months ago
- Scoring of shape and ESP similarity with RDKit☆208Updated last year
- Descriptor computation(chemistry) and (optional) storage for machine learning☆240Updated 3 months ago
- ScaffoldGraph is an open-source cheminformatics library, built using RDKit and NetworkX, for the generation and analysis of scaffold netw…☆174Updated 3 years ago
- Interaction Fingerprints for protein-ligand complexes and more☆380Updated last week
- Software package for computer aided synthesis planning☆219Updated last year
- Wrapper for RDKit's RunReactants to improve stereochemistry handling☆154Updated last year
- Converts an xyz file to an RDKit mol object☆256Updated last week
- active learning for accelerated high-throughput virtual screening☆172Updated 7 months ago
- A package to identify matched molecular pairs and use them to predict property changes.☆221Updated 2 weeks ago
- An automated scoring function to facilitate and standardize the evaluation of goal-directed generative models for de novo molecular desig…☆163Updated last month
- De Novo Drug Design with RNNs and Transformers☆131Updated last month
- Chemical reaction data & benchmarks. Extraction and cleaning of data from Open Reaction Database (ORD)☆75Updated 7 months ago
- Some useful RDKit functions☆153Updated last month
- PyAutoFEP: an automated FEP workflow for GROMACS integrating enhanced sampling methods☆173Updated last year
- ☆344Updated last year
- Tutorials to learn how to work with the RDKit☆276Updated last year
- The Open Forcefield Toolkit provides implementations of the SMIRNOFF format, parameterization engine, and other tools. Documentation avai…☆325Updated this week
- ☆219Updated 4 months ago
- A python package for chemical space visualization.☆134Updated last month
- QSARtuna: QSAR model building with the optuna framework☆110Updated 3 months ago
- Code complementing our manuscript on the prediction of chemical reaction yields (https://iopscience.iop.org/article/10.1088/2632-2153/abc…☆113Updated 2 years ago