EBjerrum / SMILES-enumerationLinks
SMILES enumeration for QSAR modelling using LSTM recurrent neural networks
☆249Updated 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:
- A tensorflow.keras generative neural network for de novo drug design, first-authored in Nature Machine Intelligence while working at Astr…☆188Updated 2 months ago
- Implementation of the Paper "Learning Continuous and Data-Driven Molecular Descriptors by Translating Equivalent Chemical Representations…☆245Updated 2 years ago
- SMILES Pair Encoding: A data-driven substructure representation of chemicals☆217Updated 2 years ago
- Reaction fingerprints, atlases and classification. Code complementing our Nature Machine Intelligence publication on "Mapping the space o…☆199Updated 4 years ago
- Baselines models for GuacaMol benchmarks☆145Updated last year
- ☆174Updated 3 years ago
- Descriptor computation(chemistry) and (optional) storage for machine learning☆274Updated last year
- A package to identify matched molecular pairs and use them to predict property changes.☆272Updated last week
- ☆410Updated 3 years ago
- Wrapper for RDKit's RunReactants to improve stereochemistry handling☆182Updated 2 years ago
- Template-free prediction of organic reaction outcomes☆161Updated 6 years ago
- Recurrent Neural Network using randomized SMILES strings to generate molecules☆93Updated 6 years ago
- Molecular De Novo design using Recurrent Neural Networks and Reinforcement Learning☆334Updated 4 years ago
- RXNMapper: Unsupervised attention-guided atom-mapping. Code complementing our Science Advances publication on "Extraction of organic chem…☆352Updated 6 months ago
- ☆190Updated 2 years ago
- ☆365Updated 8 months ago
- Mol2vec - an unsupervised machine learning approach to learn vector representations of molecular substructures☆285Updated 3 years ago
- ☆168Updated 2 years ago
- A tool for evaluating the predictive performance on activity cliff compounds of machine learning models☆205Updated 11 months ago
- ScaffoldGraph is an open-source cheminformatics library, built using RDKit and NetworkX, for the generation and analysis of scaffold netw…☆193Updated 4 years ago
- Molecular optimization by capturing chemist’s intuition using the Seq2Seq with attention and the Transformer☆152Updated 2 years ago
- CReM: chemically reasonable mutations framework☆261Updated last month
- Original implementation of the paper "SMILES Transformer: Pre-trained Molecular Fingerprint for Low Data Drug Discovery" by Shion Honda e…☆351Updated 3 years ago
- An automated scoring function to facilitate and standardize the evaluation of goal-directed generative models for de novo molecular desig…☆222Updated 2 weeks ago
- Deep generative models of 3D grids for structure-based drug discovery☆233Updated 2 years ago
- De Novo Drug Design with RNNs and Transformers☆167Updated 3 weeks ago
- active learning for accelerated high-throughput virtual screening☆201Updated last year
- ChEMBL database structure pipelines☆229Updated 2 months ago
- Software package for computer aided synthesis planning☆248Updated 2 years ago
- Quantum deep field for molecule☆226Updated 4 years ago