sustainable-processes / ORDerlyLinks
Chemical reaction data & benchmarks. Extraction and cleaning of data from Open Reaction Database (ORD)
☆116Updated 4 months ago
Alternatives and similar repositories for ORDerly
Users that are interested in ORDerly are comparing it to the libraries listed below
Sorting:
- A Benchmarking Platform for Realistic And Practical Inverse Molecular Design☆77Updated 7 months ago
- Utilities for working with datasets of chemical reactions, reaction templates and template extraction.☆82Updated this week
- Code complementing our manuscript on the prediction of chemical reaction yields (https://iopscience.iop.org/article/10.1088/2632-2153/abc…☆131Updated 3 years ago
- Retrosynthesis prediction for organic molecules with LocalRetro☆102Updated last year
- A tool for creating Quantitative Structure Property/Activity Relationship (QSPR/QSAR) models.☆80Updated last month
- ☆97Updated last year
- ☆71Updated 2 years ago
- ☆64Updated 2 years ago
- The graph-convolutional neural network for pka prediction☆91Updated last year
- A graph-based workflow manager for computational chemistry pipelines☆68Updated 8 months ago
- A python package for chemical space visualization.☆149Updated 11 months ago
- An NLP-inspired chemical reaction fingerprint based on basic set arithmetic.☆74Updated 6 months ago
- Schema for the Open Reaction Database☆109Updated 5 months ago
- Utilities for working with SMILES based encodings of molecules for deep learning (PyTorch oriented)☆83Updated last year
- Converts clipboard content to smiles and much more☆64Updated last year
- The official repository of Uni-pKa☆86Updated 8 months ago
- Predicting Organic Reactivity with LocalTransform☆48Updated 8 months ago
- Sample-efficient Generative Molecular Design using Memory Manipulation☆66Updated 6 months ago
- Community-Maintained Version of mordred☆89Updated last week
- ☆108Updated 4 years ago
- Home of the PaRoutes framework for benchmarking multi-step retrosynthesis predictions.☆83Updated last year
- CheMeleon Descriptor-based Foundation Model☆96Updated 2 months ago
- Analyzing chemical databases and predicting reaction conditions with cheminformatics☆43Updated 4 months ago
- Diffusion-based molecule conformer generation☆45Updated last year
- Refined and extended version of ChemTS☆119Updated 3 months ago
- ☆60Updated 5 months ago
- Obtain and organize all feasible fragmentation of molecular methods☆33Updated 2 years ago
- ☆22Updated 2 years ago
- ☆85Updated last year
- Predict optical properties of molecules with machine learning.☆33Updated 4 months ago