gfm-collab / chemprop-IR
☆18Updated 3 years ago
Related projects ⓘ
Alternatives and complementary repositories for chemprop-IR
- Chemistry-related Python utilities used in the RXN universe☆21Updated 4 months ago
- Official github for "Drug-likeness scoring based on unsupervised learning" (Chemical Science)☆19Updated 10 months ago
- Automated analysis of LCMS data for high throughput chemistry experiments☆16Updated last month
- Synthetic Bayesian Classification☆40Updated 3 years ago
- ☆17Updated 3 years ago
- ☆29Updated last year
- Mirror of https://git.durrantlab.pitt.edu/jdurrant/dimorphite_dl/☆15Updated 2 years ago
- A Deep Neural Network to predict small molecule torsion energy profiles with the accuracy of QM☆34Updated last year
- Reagent prediction with Molecular Transformer. Improvement of data for reaction product prediction in a self-supervised fashion.☆26Updated last month
- Message Passing Neural Networks for Atomic/Bond Property Prediction☆17Updated 3 years ago
- ☆33Updated 8 months ago
- A package to identify matched molecular pairs and use them to predict property changes.☆24Updated 6 months ago
- ☆23Updated 6 months ago
- Prediction molecular structure from NMR spectra☆17Updated 8 months ago
- Extended version of the Chemprop framework that allows the calculation of atomistic and molecular Jazzy/Kallisto features☆15Updated 5 months ago
- Analyzing chemical databases and predicting reaction conditions with cheminformatics☆16Updated last month
- Chemical reaction data cleaning☆30Updated 2 years ago
- Jupyter Notebook Tutorials for Creating Chemical Space Networks☆32Updated 10 months ago
- ☆11Updated 9 months ago
- SMARTS sanitization☆23Updated 2 months ago
- ☆13Updated last year
- Novana is a cheminformatics tool that extends the decomposition of molecules into Bemis-Murcko frameworks.☆35Updated last week
- A fragment-based molecular assembly toolkit☆22Updated this week
- ☆17Updated 9 months ago
- PharmaMind® is an innovative drug discovery platform that integrates advanced artificial intelligence and computational simulation design…☆20Updated 2 years ago
- Simple Python interface to OPSIN: Open Parser for Systematic IUPAC nomenclature☆43Updated last week
- Scaffold decoration and fragment linking with chemical language models and RL☆24Updated 6 months ago
- A Python toolbox to work with molecular similarity☆33Updated 3 months ago
- Twitter retrosynthesis bot☆11Updated 2 years ago
- Implementation of Shape and Electrostatic similarity metric in deepFMPO.☆43Updated 2 years ago