samoturk / mol2vecLinks
Mol2vec - an unsupervised machine learning approach to learn vector representations of molecular substructures
☆278Updated 3 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…☆241Updated 2 years ago
- SMILES enumeration for QSAR modelling using LSTM recurrent neural networks☆246Updated 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
- SMILES Pair Encoding: A data-driven substructure representation of chemicals☆209Updated 2 years ago
- Descriptor computation(chemistry) and (optional) storage for machine learning☆268Updated 11 months ago
- Template-free prediction of organic reaction outcomes☆159Updated 5 years ago
- ☆363Updated 4 months ago
- Tutorials to learn how to work with the RDKit☆299Updated 2 years ago
- Molecular De Novo design using Recurrent Neural Networks and Reinforcement Learning☆329Updated 4 years ago
- A package to identify matched molecular pairs and use them to predict property changes.☆252Updated 4 months ago
- Literature of deep learning for graphs in Chemistry and Biology☆201Updated 4 years ago
- Source code for "DeepDTA: deep drug-target binding affinity prediction"☆277Updated 2 years ago
- The code of a graph neural network (GNN) for molecules, which is based on learning representations of r-radius subgraphs (i.e., fingerpri…☆330Updated 4 years ago
- ☆392Updated 3 years ago
- Reaction fingerprints, atlases and classification. Code complementing our Nature Machine Intelligence publication on "Mapping the space o…☆190Updated 4 years ago
- ChEMBL database structure pipelines☆223Updated 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
- Molecule Validation and Standardization☆176Updated 5 years ago
- Molecular optimization by capturing chemist’s intuition using the Seq2Seq with attention and the Transformer☆150Updated 2 years ago
- DeepSMILES - A variant of SMILES for use in machine-learning☆140Updated 4 years ago
- ☆186Updated 2 years ago
- Wrapper for RDKit's RunReactants to improve stereochemistry handling☆173Updated 2 years ago
- RXNMapper: Unsupervised attention-guided atom-mapping. Code complementing our Science Advances publication on "Extraction of organic chem …☆330Updated 2 months ago
- Benchmarks for generative chemistry☆476Updated last year
- ☆168Updated 3 years ago
- Baselines models for GuacaMol benchmarks☆143Updated last year
- Deep generative models of 3D grids for structure-based drug discovery☆233Updated 2 years ago
- Protein-compound affinity prediction through unified RNN-CNN☆149Updated last year
- Original implementation of the paper "SMILES Transformer: Pre-trained Molecular Fingerprint for Low Data Drug Discovery" by Shion Honda e…☆345Updated 2 years ago
- machine learning, molecular descriptor☆118Updated 2 years ago