ecrl / graphchemLinks
Graph-based machine learning for chemical property prediction
☆32Updated 9 months ago
Alternatives and similar repositories for graphchem
Users that are interested in graphchem are comparing it to the libraries listed below
Sorting:
- RXN fork of OpenNMT-py - Open Source Neural Machine Translation in PyTorch☆26Updated last year
- Two algorithms to fragment molecules into specified molecular subunits (e.g. functional groups)☆35Updated 3 years ago
- Machine learning predictions of bond dissociation energy☆64Updated last year
- Python GUI program for a quick estimation of physicochemical properties of molecules.☆44Updated 7 years ago
- An implementation of Delaney's ESOL method using the RDKit☆61Updated 7 years ago
- ☆35Updated 4 months ago
- Message Passing Neural Networks for Molecule Property Prediction☆47Updated 3 years ago
- This repository includes pKa data obtained from measurements in aqueous solutions, digitized and curated from reference books published b…☆73Updated last week
- ☆21Updated 2 years ago
- Two algorithms to fragment molecules into specified molecular subunits (e.g. functional groups)☆24Updated 2 months ago
- A database of reaction properties containing the atom-mapped reaction SMILES and the target properties.☆34Updated last year
- PyL3dMD: Python LAMMPS 3D Molecular Descriptors Package☆31Updated last year
- An open-source effort towards accessible polymer data☆39Updated 4 years ago
- Reaction Data and Molecular Conformers (RDMC) is a package dealing with reactions, molecules, conformers, majorly in 3D.☆28Updated 7 months ago
- Enable cheminformatics and quantum chemistry☆77Updated last year
- A Python toolbox to work with molecular similarity☆43Updated 2 months ago
- Benchmarking human and machine learning performance.☆34Updated 5 years ago
- Platforms to predict reactivity for substitution reactions.☆20Updated 4 years ago
- A smile is all you need: Predicting limiting activity coefficients from SMILES with natural language processing☆22Updated last year
- A reinforcement learning library for material and molecule optimization☆31Updated last year
- Quantum mechanical descriptor generation☆55Updated 5 years ago
- Generate Boltzmann-weighted Sterimol Steric Parameters for Conformationally-Flexible Substituents☆30Updated 3 years ago
- Contrastive pretraining to learn chemical reaction representations (RxnRep) for downstream tasks.☆34Updated 3 years ago
- Lamarckian Evolutionary Algorithm for de novo Drug Design☆27Updated 2 years ago
- An NLP-inspired chemical reaction fingerprint based on basic set arithmetic.☆73Updated 5 months ago
- Chemistry-related Python utilities used in the RXN universe☆25Updated last year
- Jupyter Notebook Tutorials for Creating Chemical Space Networks☆37Updated last year
- ☆16Updated 3 weeks ago
- Chemprop benchmarking scripts and data for v1☆28Updated last year
- EDBO+. Bayesian reaction optimization as a tool for chemical synthesis.☆83Updated 2 months ago