SMILES enumeration for QSAR modelling using LSTM recurrent neural networks
☆249Apr 26, 2022Updated 3 years ago
Alternatives and similar repositories for SMILES-enumeration
Users that are interested in SMILES-enumeration are comparing it to the libraries listed below. We may earn a commission when you buy through links labeled 'Ad' on this page.
Sorting:
- Molecular vectorization and batch generation☆50Mar 23, 2021Updated 5 years ago
- Original implementation of the paper "SMILES Transformer: Pre-trained Molecular Fingerprint for Low Data Drug Discovery" by Shion Honda e…☆356Dec 22, 2022Updated 3 years ago
- SMILES Pair Encoding: A data-driven substructure representation of chemicals☆220Apr 11, 2023Updated 2 years ago
- Implementation of the Paper "Learning Continuous and Data-Driven Molecular Descriptors by Translating Equivalent Chemical Representations…☆247Apr 13, 2023Updated 2 years ago
- DeepSMILES - A variant of SMILES for use in machine-learning☆145May 24, 2021Updated 4 years ago
- NordVPN Threat Protection Pro™ • AdTake your cybersecurity to the next level. Block phishing, malware, trackers, and ads. Lightweight app that works with all browsers.
- ☆419Apr 18, 2022Updated 3 years ago
- Molecule Validation and Standardization☆184Apr 16, 2020Updated 5 years ago
- Descriptor computation(chemistry) and (optional) storage for machine learning☆277Oct 26, 2024Updated last year
- Recurrent Neural Network using randomized SMILES strings to generate molecules☆93Feb 5, 2020Updated 6 years ago
- maxsmi: a guide to SMILES augmentation. Find the optimal SMILES augmentation for accurate molecular prediction.☆34Feb 22, 2024Updated 2 years ago
- Molecular De Novo design using Recurrent Neural Networks and Reinforcement Learning☆335Jul 20, 2021Updated 4 years ago
- ☆115Jan 20, 2021Updated 5 years ago
- A SMILES-based encoder-decoder architecture for molecular scaffold decoration☆83May 8, 2020Updated 5 years ago
- Mol2vec - an unsupervised machine learning approach to learn vector representations of molecular substructures☆288Sep 19, 2022Updated 3 years ago
- Managed hosting for WordPress and PHP on Cloudways • AdManaged hosting with the flexibility to host WordPress, Magento, Laravel, or PHP apps, on multiple cloud providers. Cloudways by DigitalOcean.
- Code for 10.1021/acscentsci.7b00572, now running on Keras 2.0 and Tensorflow☆556Mar 24, 2023Updated 3 years ago
- Transformer CNN for QSAR/QSPR modelling☆111Oct 10, 2025Updated 6 months ago
- Robust representation of semantically constrained graphs, in particular for molecules in chemistry☆838May 17, 2025Updated 10 months ago
- Created a RNN with LSTM cells to learn patterns from SMILES Strings, and use them to generate new molecular structures.☆18Mar 18, 2019Updated 7 years ago
- Supporting code for the paper "Bidirectional Molecule Generation with Recurrent Neural Networks" (J. Chem. Inf. 2020, 60, 3).☆52Jun 3, 2020Updated 5 years ago
- ☆44Aug 28, 2022Updated 3 years ago
- Utilities for working with SMILES based encodings of molecules for deep learning (PyTorch oriented)☆84Feb 11, 2026Updated last month
- Hierarchical Generation of Molecular Graphs using Structural Motifs☆433Jun 28, 2022Updated 3 years ago
- Implementation of the method proposed in the paper "Efficient Multi-Objective Molecular Optimization in a Continuous Latent Space" by Rob…☆81Apr 13, 2021Updated 4 years ago
- NordVPN Special Discount Offer • AdSave on top-rated NordVPN 1 or 2-year plans with secure browsing, privacy protection, and support for for all major platforms.
- a molecular descriptor calculator☆465Feb 7, 2024Updated 2 years ago
- Molecular Sets (MOSES): A Benchmarking Platform for Molecular Generation Models☆964Jul 8, 2024Updated last year
- Benchmarks for generative chemistry☆512Feb 11, 2024Updated 2 years ago
- ☆28Mar 16, 2023Updated 3 years ago
- ☆31Jun 29, 2018Updated 7 years ago
- MoleculeKit: Your favorite molecule manipulation kit☆236Apr 2, 2026Updated last week
- ChEMBL Database used to create Lipinski Descriptors (ADME Pharmokinetic Profile) to use in a Random Forest Regression Model☆15Nov 8, 2020Updated 5 years ago
- A tensorflow.keras generative neural network for de novo drug design, first-authored in Nature Machine Intelligence while working at Astr…☆190Dec 5, 2025Updated 4 months ago
- Implementation of the paper - Automatic chemical design using a data-driven continuous representation of molecules☆47Mar 29, 2021Updated 5 years ago
- 1-Click AI Models by DigitalOcean Gradient • AdDeploy popular AI models on DigitalOcean Gradient GPU virtual machines with just a single click and start building anything your business needs.
- All the handy little scripts for cheminformatics related projects☆35Feb 10, 2023Updated 3 years ago
- 3D molecular fingerprints☆142Feb 4, 2025Updated last year
- A lightweight visualization tool for molecules and their properties☆15Sep 19, 2017Updated 8 years ago
- Retrosynthesis reaction prediction using Transformer sequence to sequence models and SMILES based data augmentation☆67Sep 9, 2019Updated 6 years ago
- Molecular AutoEncoder in PyTorch☆92Jan 16, 2026Updated 2 months ago
- Graph neural networks for molecular design.☆380Mar 11, 2023Updated 3 years ago
- Message Passing Neural Networks for Molecule Property Prediction☆2,322Mar 30, 2026Updated last week