EBjerrum / SMILES-enumerationLinks
SMILES enumeration for QSAR modelling using LSTM recurrent neural networks
☆246Updated 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:
- Implementation of the Paper "Learning Continuous and Data-Driven Molecular Descriptors by Translating Equivalent Chemical Representations…☆241Updated 2 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
- Reaction fingerprints, atlases and classification. Code complementing our Nature Machine Intelligence publication on "Mapping the space o…☆191Updated 4 years ago
- SMILES Pair Encoding: A data-driven substructure representation of chemicals☆214Updated 2 years ago
- ☆397Updated 3 years ago
- Descriptor computation(chemistry) and (optional) storage for machine learning☆269Updated last year
- ☆169Updated 3 years ago
- Baselines models for GuacaMol benchmarks☆143Updated last year
- Mol2vec - an unsupervised machine learning approach to learn vector representations of molecular substructures☆281Updated 3 years ago
- ☆363Updated 5 months ago
- Recurrent Neural Network using randomized SMILES strings to generate molecules☆93Updated 5 years ago
- Molecular optimization by capturing chemist’s intuition using the Seq2Seq with attention and the Transformer☆151Updated 2 years ago
- Wrapper for RDKit's RunReactants to improve stereochemistry handling☆178Updated 2 years ago
- A package to identify matched molecular pairs and use them to predict property changes.☆258Updated 6 months ago
- Deep generative models of 3D grids for structure-based drug discovery☆232Updated 2 years ago
- Template-free prediction of organic reaction outcomes☆160Updated 6 years ago
- ☆186Updated 2 years ago
- Molecular De Novo design using Recurrent Neural Networks and Reinforcement Learning☆333Updated 4 years ago
- RXNMapper: Unsupervised attention-guided atom-mapping. Code complementing our Science Advances publication on "Extraction of organic chem…☆338Updated 3 months ago
- active learning for accelerated high-throughput virtual screening☆195Updated last year
- Original implementation of the paper "SMILES Transformer: Pre-trained Molecular Fingerprint for Low Data Drug Discovery" by Shion Honda e…☆346Updated 2 years ago
- Multi-Objective Molecule Generation using Interpretable Substructures (ICML 2020)☆161Updated 3 years ago
- CReM: chemically reasonable mutations framework☆252Updated last month
- Software package for computer aided synthesis planning☆242Updated last year
- ☆162Updated 2 years ago
- An automated scoring function to facilitate and standardize the evaluation of goal-directed generative models for de novo molecular desig…☆205Updated last month
- Python wrapper for the IBM RXN for Chemistry API☆222Updated last month
- ScaffoldGraph is an open-source cheminformatics library, built using RDKit and NetworkX, for the generation and analysis of scaffold netw…☆187Updated 3 years ago
- A tool for evaluating the predictive performance on activity cliff compounds of machine learning models☆196Updated 9 months ago
- Graph neural networks for molecular design.☆377Updated 2 years ago