EBjerrum / SMILES-enumerationLinks
SMILES enumeration for QSAR modelling using LSTM recurrent neural networks
☆240Updated 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
Sorting:
- SMILES Pair Encoding: A data-driven substructure representation of chemicals☆199Updated 2 years ago
- Implementation of the Paper "Learning Continuous and Data-Driven Molecular Descriptors by Translating Equivalent Chemical Representations…☆237Updated 2 years ago
- Descriptor computation(chemistry) and (optional) storage for machine learning☆260Updated 8 months ago
- ☆165Updated 3 years ago
- A tensorflow.keras generative neural network for de novo drug design, first-authored in Nature Machine Intelligence while working at Astr…☆188Updated 2 years ago
- Baselines models for GuacaMol benchmarks☆140Updated last year
- Reaction fingerprints, atlases and classification. Code complementing our Nature Machine Intelligence publication on "Mapping the space o…☆178Updated 3 years ago
- DeepSMILES - A variant of SMILES for use in machine-learning☆139Updated 4 years ago
- Molecular optimization by capturing chemist’s intuition using the Seq2Seq with attention and the Transformer☆148Updated 2 years ago
- A package to identify matched molecular pairs and use them to predict property changes.☆236Updated last month
- CReM: chemically reasonable mutations framework☆237Updated last week
- ☆135Updated 4 years ago
- RDKit related blog posts, notebooks, and data.☆140Updated this week
- Template-free prediction of organic reaction outcomes☆153Updated 5 years ago
- ☆355Updated last month
- active learning for accelerated high-throughput virtual screening☆184Updated last year
- Recurrent Neural Network using randomized SMILES strings to generate molecules☆92Updated 5 years ago
- Graph neural network (GNN) for molecular property prediction (3D structure)☆98Updated 4 years ago
- Wrapper for RDKit's RunReactants to improve stereochemistry handling☆163Updated last year
- De Novo Drug Design with RNNs and Transformers☆142Updated 6 months ago
- Original implementation of the paper "SMILES Transformer: Pre-trained Molecular Fingerprint for Low Data Drug Discovery" by Shion Honda e…☆339Updated 2 years ago
- This repository contains code for the paper: Beyond Generative Models: Superfast Traversal, Optimization, Novelty, Exploration and Discov…☆129Updated 10 months ago
- RXNMapper: Unsupervised attention-guided atom-mapping. Code complementing our Science Advances publication on "Extraction of organic chem…☆315Updated 3 weeks ago
- ScaffoldGraph is an open-source cheminformatics library, built using RDKit and NetworkX, for the generation and analysis of scaffold netw…☆182Updated 3 years ago
- Molecule Validation and Standardization☆172Updated 5 years ago
- Mol2vec - an unsupervised machine learning approach to learn vector representations of molecular substructures☆269Updated 2 years ago
- ChEMBL database structure pipelines☆207Updated 9 months ago
- Deep generative models of 3D grids for structure-based drug discovery☆233Updated 2 years ago
- Moleculenet.ai Datasets And Splits☆101Updated 4 years ago
- Molecular De Novo design using Recurrent Neural Networks and Reinforcement Learning☆325Updated 3 years ago