Bayer-Group / xsmiles-jupyterlabLinks
A JupyterLab plugin implementing the XSMILES visualization
☆12Updated 2 years ago
Alternatives and similar repositories for xsmiles-jupyterlab
Users that are interested in xsmiles-jupyterlab are comparing it to the libraries listed below
Sorting:
- Code for training machine learning model for reaction condition prediction☆47Updated 5 years ago
- ☆28Updated last year
- Modeling Tanimoto distributions for RDKit☆18Updated 5 years ago
- Computer-aided synthesis planning☆40Updated this week
- Jupyter Notebook Tutorials for Creating Chemical Space Networks☆37Updated last year
- Collection of scripts / notebooks to reliably select datasets☆29Updated last year
- Chainer implementation of Graph Neural Networks for the Prediction of Substrate-Specific Organic Reaction Conditions☆10Updated 4 years ago
- ☆31Updated 6 months ago
- Bias-controlled 3D generative framework for structure-based ligand design☆17Updated 2 years ago
- maxsmi: a guide to SMILES augmentation. Find the optimal SMILES augmentation for accurate molecular prediction.☆34Updated last year
- cime public repository☆32Updated 2 years ago
- Extraction and re-use(ability) of chemical information from common scientific documents containing ChemDraw files☆21Updated 4 years ago
- Implementation of the SolTranNet tool utilizing the molecular transformer to predict aqueous solubility☆39Updated 4 years ago
- Code available for the quantitative pharmacophores☆12Updated 3 years ago
- JSME Molecule Editor ipywidget for jupyter notebook☆12Updated 3 months ago
- DeepDelta is a pairwise deep learning approach based on Chemprop that processes two molecules simultaneously and learns to predict proper…☆46Updated last year
- 3D molecular fingerprints (E3FP) paper repo☆15Updated 4 years ago
- Benchmark interpretation of QSAR models☆15Updated 3 years ago
- My (small) research project in solubility of drug-like molecules☆18Updated 4 years ago
- Prediction of pKa from chemical structure using machine learning approaches，molecular similarity and so on☆24Updated last year
- The code corresponding to Transfer Learning for a Foundational Chemistry Model☆12Updated last year
- C++/Python Library for Systematic Chemical Space Exploration☆20Updated 3 years ago
- GaudiMM: A modular optimization platform for molecular design☆32Updated last year
- Protein-Ligand Interaction Fingerprints☆21Updated 4 years ago
- ☆17Updated 2 years ago
- ☆29Updated 2 years ago
- Python for chemoinformatics☆51Updated 6 years ago
- Implementation of the paper "Neuraldecipher - Reverse-engineering extended-connectivity fingerprints (ECFPs) to their molecular structure…☆26Updated 5 years ago
- Generative RNN for molecule de novo design☆19Updated 3 years ago
- Visualizing the space of chemical reactions with the parametric (learnable) t-SNE.☆16Updated 3 years ago