sustainable-processes / ORDerlyLinks
Chemical reaction data & benchmarks. Extraction and cleaning of data from Open Reaction Database (ORD)
☆90Updated last year
Alternatives and similar repositories for ORDerly
Users that are interested in ORDerly are comparing it to the libraries listed below
Sorting:
- A python package for chemical space visualization.☆145Updated 6 months ago
- Cheminformatics tool that extends the decomposition of molecules into Bemis-Murcko frameworks.☆52Updated 3 months ago
- ☆74Updated 11 months ago
- Code complementing our manuscript on the prediction of chemical reaction yields (https://iopscience.iop.org/article/10.1088/2632-2153/abc…☆120Updated 2 years ago
- The graph-convolutional neural network for pka prediction☆80Updated last year
- ☆51Updated 2 months ago
- Reaction fingerprints, atlases and classification. Code complementing our Nature Machine Intelligence publication on "Mapping the space o…☆178Updated 3 years ago
- Scoring of shape and ESP similarity with RDKit☆218Updated 3 months ago
- An NLP-inspired chemical reaction fingerprint based on basic set arithmetic.☆68Updated 3 weeks ago
- A tool for creating Quantitative Structure Property/Activity Relationship (QSPR/QSAR) models.☆69Updated 3 months ago
- An automated scoring function to facilitate and standardize the evaluation of goal-directed generative models for de novo molecular desig…☆188Updated last month
- Utilities for working with datasets of chemical reactions, reaction templates and template extraction.☆72Updated last month
- ☆97Updated 4 years ago
- A Benchmarking Platform for Realistic And Practical Inverse Molecular Design☆76Updated last month
- Schema for the Open Reaction Database☆103Updated 2 weeks ago
- Implementations of different GNNs from scratch for chemists☆138Updated last month
- Precise reaction atom-to-atom mapping with LocalMapper☆37Updated 2 months ago
- QSARtuna: QSAR model building with the optuna framework☆128Updated 8 months ago
- A tool for evaluating the predictive performance on activity cliff compounds of machine learning models☆187Updated 4 months ago
- Simple Python interface to OPSIN: Open Parser for Systematic IUPAC nomenclature☆58Updated 5 months ago
- A single model for all your molecular design tasks☆126Updated 6 months ago
- ☆69Updated last year
- Home of the PaRoutes framework for benchmarking multi-step retrosynthesis predictions.☆75Updated 10 months ago
- rdkit scripts making life easier☆69Updated 2 months ago
- Working collection of papers, repos and models of transformer based language models trained or tuned for the Chemical domain, from natura…☆64Updated 2 years ago
- Converts clipboard content to smiles and much more☆61Updated last year
- ☆51Updated 3 months ago
- Wrapper for RDKit's RunReactants to improve stereochemistry handling☆163Updated last year
- A script to run structural alerts using the RDKit and ChEMBL☆145Updated last year
- Library for processing molecules and reactions in python way☆44Updated 2 weeks ago