PaccMann / chemical_representation_learning_for_toxicity_predictionLinks
Chemical representation learning paper in Digital Discovery
☆63Updated last year
Alternatives and similar repositories for chemical_representation_learning_for_toxicity_prediction
Users that are interested in chemical_representation_learning_for_toxicity_prediction are comparing it to the libraries listed below
Sorting:
- Synthetic Bayesian Classification☆47Updated 5 years ago
- Graph neural networks for molecular machine learning: Implemented and compatible with TensorFlow and Keras.☆61Updated 4 months ago
- maxsmi: a guide to SMILES augmentation. Find the optimal SMILES augmentation for accurate molecular prediction.☆34Updated last year
- An NLP-inspired chemical reaction fingerprint based on basic set arithmetic.☆77Updated 7 months ago
- Sample-efficient Generative Molecular Design using Memory Manipulation☆69Updated 7 months ago
- Reagent prediction with Molecular Transformer. Improvement of data for reaction product prediction in a self-supervised fashion.☆29Updated last year
- Retrosynthetic Accessibility (RA) score learned from computer aided synthesis planning☆91Updated 4 years ago
- A Benchmarking Platform for Realistic And Practical Inverse Molecular Design☆78Updated 8 months ago
- pythonic interface to virtual screening software☆91Updated 4 months ago
- Utilities for working with SMILES based encodings of molecules for deep learning (PyTorch oriented)☆83Updated last year
- Recursion's molecular foundation model☆65Updated 7 months ago
- The graph-convolutional neural network for pka prediction☆92Updated 2 years ago
- Simple, lightweight package for genetic algorithms on molecules☆63Updated last year
- Chemical reaction data cleaning☆31Updated 3 years ago
- Molecular Set Representation Learning☆50Updated 6 months ago
- A tool for creating Quantitative Structure Property/Activity Relationship (QSPR/QSAR) models.☆82Updated 2 months ago
- Cheminformatics tool that extends the decomposition of molecules into Bemis-Murcko frameworks.☆52Updated 10 months ago
- ☆94Updated 3 years ago
- ☆31Updated 3 years ago
- Converts clipboard content to smiles and much more☆64Updated last year
- The official repository of Uni-pKa☆91Updated 9 months ago
- Python for chemoinformatics☆52Updated 6 years ago
- Official implementation of "Equivariant Shape-Conditioned Generation of 3D Molecules for Ligand-Based Drug Design"☆67Updated last year
- Practical Cheminformatics Blog Posts☆67Updated last week
- Diffusion-based molecule conformer generation☆45Updated last year
- 🔥 PyTorch implementation of GNINA scoring function for molecular docking☆72Updated 10 months ago
- eMolFrag is a molecular fragmentation tool based on BRICS algorithm written in Python.☆50Updated 5 years ago
- Source code and documentation of a computer assisted synthesis planning (CASP) tool used for the analysis of reaction datasets.☆48Updated 4 years ago
- ☆73Updated 2 years ago
- ☆99Updated last year