NVIDIA-Digital-Bio / cuik-molmakerLinks
cuik-molmaker is a specialized package designed for molecular featurization, converting chemical structures into formats that can be effectively used as inputs for deep learning models, particularly graph neural networks (GNNs).
☆25Updated 2 months ago
Alternatives and similar repositories for cuik-molmaker
Users that are interested in cuik-molmaker are comparing it to the libraries listed below
Sorting:
- Downloads USPTO patents and finds molecules related to keyword queries☆68Updated 2 years ago
- IBM Molecule Generation Experience (MolGX) is a tool to accelerate an AI-driven design of new materials.☆15Updated 3 years ago
- Hierarchical template correction for chemical reactions☆19Updated last year
- VMD Audio/Text control with natural language☆19Updated 4 years ago
- Implementation of the SGNN graph neural network for 1H and 13C NMR prediction and a tool for distinguishing different molecules based on …☆16Updated 2 years ago
- Mindless molecule generator in a Python package.☆39Updated last month
- Repository for the SCS Spring School on Digital Chemistry☆21Updated 2 years ago
- Modular deep learning framework for chemical reactions☆56Updated last week
- An open-source effort towards accessible polymer data☆41Updated 5 years ago
- A database of reaction properties containing the atom-mapped reaction SMILES and the target properties.☆34Updated last year
- Chemistry-related Python utilities used in the RXN universe☆25Updated last year
- Using quantum chemical computation to find important reactions without requiring human intuition.☆18Updated 7 years ago
- ☆15Updated 3 years ago
- Computational Chemistry☆24Updated 5 months ago
- https://arxiv.org/abs/2102.11439☆21Updated 4 years ago
- ☆14Updated last year
- Fast Molecular Property Prediction with mordredcommunity☆56Updated 3 weeks ago
- ☆31Updated 2 years ago
- ChemDataWriter is a transformer-based library for automatically generating research books in the chemistry area.☆14Updated 2 years ago
- ☆26Updated 6 months ago
- Algorithmic inversion of extended connectivity fingerprints (ECFP)☆24Updated last year
- Run OpenMM with forces provided by any Python program☆37Updated last year
- fast functionalisation of molecules☆37Updated 4 years ago
- Python script to lookup pKa values☆26Updated 3 months ago
- Python program for modelling and simulating polymers.☆39Updated last week
- Hückel model + JAX☆13Updated 3 years ago
- ☆38Updated 2 years ago
- A Python toolbox to work with molecular similarity☆43Updated 3 months ago
- Jupyter Notebook Tutorials for Creating Chemical Space Networks☆38Updated 2 years ago
- Code and datasets from the publication https://doi.org/10.1186/s13321-023-00787-9☆21Updated last year