GT4SD / molgx-coreLinks
IBM Molecule Generation Experience (MolGX) is a tool to accelerate an AI-driven design of new materials.
☆15Updated 2 years ago
Alternatives and similar repositories for molgx-core
Users that are interested in molgx-core are comparing it to the libraries listed below
Sorting:
- Chemistry-related Python utilities used in the RXN universe☆25Updated last year
- Hierarchical template correction for chemical reactions☆15Updated last year
- ☆14Updated 3 years ago
- ☆15Updated 11 months ago
- Modeling Tanimoto distributions for RDKit☆17Updated 5 years ago
- This is an updated version of the MolecularTransformer of Schwaller et. al.☆13Updated 3 years ago
- Synthetic Bayesian Classification☆45Updated 4 years ago
- Reagent prediction with Molecular Transformer. Improvement of data for reaction product prediction in a self-supervised fashion.☆27Updated 10 months ago
- ☆37Updated 2 years ago
- RXN fork of OpenNMT-py - Open Source Neural Machine Translation in PyTorch☆26Updated last year
- Jupyter Notebook Tutorials for Creating Chemical Space Networks☆36Updated last year
- Molecular Property Prediction using GP with a SOAP kernel☆21Updated 4 years ago
- ☆28Updated last year
- ☆20Updated 2 years ago
- Downloads USPTO patents and finds molecules related to keyword queries☆64Updated last year
- ☆30Updated 2 years ago
- Supporting models and data to doi 10.1021/acs.jcim.1c01163☆15Updated 2 years ago
- Colab version of "DiffDock: : Diffusion Steps, Twists, and Turns for Molecular Docking"☆26Updated 2 years ago
- Repository for the featurization of the NiCOlit reaction dataset and machine learning model training for yield prediction☆14Updated 2 years ago
- ☆28Updated 2 years ago
- Source code and documentation of a computer assisted synthesis planning (CASP) tool used for the analysis of reaction datasets.☆47Updated 4 years ago
- Chemical Database Expander. For a given target compound, it generates a virtual chemical bank of analogues by replacing the substructures…☆13Updated last year
- Uncertainty-aware prediction of chemical reaction yields with graph neural networks☆24Updated 10 months ago
- Chemical reaction data cleaning☆30Updated 3 years ago
- Code for paper "Human-in-the-Loop Assisted de Novo Molecular Design".☆22Updated 2 years ago
- ErtlFunctionalGroupsFinder for CDK☆18Updated last year
- Exploring protein-ligand binding affinity prediction with electron density-based geometric deep learning☆12Updated 2 years ago
- ☆16Updated last year
- Fast Molecular Property Prediction with mordredcommunity☆48Updated 2 weeks ago
- An open-source effort towards accessible polymer data☆37Updated 4 years ago