GLambard / SMILES-XLinks
Autonomous characterization of molecular compounds from small datasets without descriptors
☆45Updated 7 months ago
Alternatives and similar repositories for SMILES-X
Users that are interested in SMILES-X are comparing it to the libraries listed below
Sorting:
- Graph-based generative model☆26Updated last month
- Given an RDKit molecule that does not sanitise, correct it until it does☆43Updated last year
- Synthetic Bayesian Classification☆49Updated 5 years ago
- ☆21Updated 3 years ago
- Keras layers for end-to-end learning with rdkit and pymatgen☆62Updated last year
- DENOPTIM is a software package for de novo design and virtual screening of functional molecules of any kind.☆38Updated 3 months ago
- Repository for the featurization of the NiCOlit reaction dataset and machine learning model training for yield prediction☆14Updated 3 years ago
- Rapid experimentation and scaling of deep learning models on molecular and crystal graphs.☆75Updated 2 years ago
- https://arxiv.org/abs/2102.11439☆21Updated 4 years ago
- maxsmi: a guide to SMILES augmentation. Find the optimal SMILES augmentation for accurate molecular prediction.☆34Updated last year
- Probabilistic Inference for NOvel Therapeutics☆15Updated 4 years ago
- Message Passing Neural Networks for Molecule Property Prediction☆25Updated 5 years ago
- RXN fork of OpenNMT-py - Open Source Neural Machine Translation in PyTorch☆26Updated 2 years ago
- Graph neural network for predicting NMR chemical shifts☆54Updated 3 years ago
- Chemical Structure Handling for Pandas DataFrames☆34Updated 3 years ago
- Machine learning predictions of bond dissociation energy☆67Updated last year
- Chemistry-related Python utilities used in the RXN universe☆25Updated last year
- ☆38Updated 2 years ago
- Molecular Property Prediction using GP with a SOAP kernel☆21Updated 5 years ago
- Δ-QML for medicinal chemistry☆107Updated 9 months ago
- Action sequence prediction for arbitrary chemical equations☆26Updated 4 years ago
- Hierarchical template correction for chemical reactions☆20Updated last year
- ☆29Updated 3 weeks ago
- Generate canonical molecule identifiers for quantum chemistry database☆23Updated 4 years ago
- A Fast Chemical Graph Generator☆92Updated 3 weeks ago
- Ensembler is a python package that provides fast and easy access to 1D and 2D model system simulations. It can be used for method develop…☆55Updated last year
- A Python toolbox to work with molecular similarity☆44Updated 5 months ago
- ☆21Updated last year
- ☆29Updated 3 years ago
- Two algorithms to fragment molecules into specified molecular subunits (e.g. functional groups)☆35Updated 3 years ago