samoturk / mol2vecLinks
Mol2vec - an unsupervised machine learning approach to learn vector representations of molecular substructures
☆273Updated 2 years ago
Alternatives and similar repositories for mol2vec
Users that are interested in mol2vec 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…☆240Updated 2 years ago
- SMILES Pair Encoding: A data-driven substructure representation of chemicals☆207Updated 2 years ago
- SMILES enumeration for QSAR modelling using LSTM recurrent neural networks☆242Updated 3 years ago
- ☆359Updated 2 months ago
- Descriptor computation(chemistry) and (optional) storage for machine learning☆265Updated 9 months ago
- Template-free prediction of organic reaction outcomes☆154Updated 5 years ago
- A tensorflow.keras generative neural network for de novo drug design, first-authored in Nature Machine Intelligence while working at Astr…☆187Updated 2 years ago
- Tutorials to learn how to work with the RDKit☆293Updated 2 years ago
- Molecular De Novo design using Recurrent Neural Networks and Reinforcement Learning☆326Updated 4 years ago
- Literature of deep learning for graphs in Chemistry and Biology☆201Updated 4 years ago
- Benchmarks for generative chemistry☆466Updated last year
- ☆384Updated 3 years ago
- DeepSMILES - A variant of SMILES for use in machine-learning☆139Updated 4 years ago
- RXNMapper: Unsupervised attention-guided atom-mapping. Code complementing our Science Advances publication on "Extraction of organic chem…☆320Updated last week
- Reaction fingerprints, atlases and classification. Code complementing our Nature Machine Intelligence publication on "Mapping the space o…☆182Updated 3 years ago
- ScaffoldGraph is an open-source cheminformatics library, built using RDKit and NetworkX, for the generation and analysis of scaffold netw…☆185Updated 3 years ago
- Wrapper for RDKit's RunReactants to improve stereochemistry handling☆162Updated last year
- ChEMBL database structure pipelines☆212Updated 11 months ago
- ☆188Updated 2 years ago
- Original implementation of the paper "SMILES Transformer: Pre-trained Molecular Fingerprint for Low Data Drug Discovery" by Shion Honda e…☆343Updated 2 years ago
- Molecule Validation and Standardization☆174Updated 5 years ago
- A package to identify matched molecular pairs and use them to predict property changes.☆242Updated 2 months ago
- Software package for computer aided synthesis planning☆233Updated last year
- The code of a graph neural network (GNN) for molecules, which is based on learning representations of r-radius subgraphs (i.e., fingerpri…☆329Updated 4 years ago
- ☆163Updated 3 years ago
- Source code for "DeepDTA: deep drug-target binding affinity prediction"☆264Updated last year
- ☆136Updated 4 years ago
- Python wrapper for the IBM RXN for Chemistry API☆211Updated last year
- Predicting Organic Reaction Outcomes with Weisfeiler-Lehman Network (NIPS 2017)☆153Updated 6 years ago
- machine learning, molecular descriptor☆116Updated 2 years ago