NREL / alfabetLinks
Machine learning predictions of bond dissociation energy
☆61Updated 9 months ago
Alternatives and similar repositories for alfabet
Users that are interested in alfabet are comparing it to the libraries listed below
Sorting:
- utilities for calculating bond dissociation energies☆35Updated 2 years ago
- A graph neural network for the prediction of bond dissociation energies for molecules of any charge.☆63Updated 2 years ago
- Chemical Structure Handling for Pandas DataFrames☆33Updated 2 years ago
- CAlculation of NMR Chemical Shifts using Deep LEarning☆58Updated 2 years ago
- Synthetic Bayesian Classification☆43Updated 4 years ago
- A database of reaction properties containing the atom-mapped reaction SMILES and the target properties.☆33Updated last year
- Implementation of the SolTranNet tool utilizing the molecular transformer to predict aqueous solubility☆39Updated 3 years ago
- Δ-QML for medicinal chemistry☆102Updated last month
- An NLP-inspired chemical reaction fingerprint based on basic set arithmetic.☆68Updated 3 weeks ago
- Materials for the course Machine Learning for Molecular Engineering (3/7/10/20.C01/C51)☆23Updated last month
- 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…☆53Updated last year
- Data and model repository for the ASKCOS application☆16Updated 3 years ago
- The official repository of Uni-pKa☆62Updated 2 months ago
- Contrastive pretraining to learn chemical reaction representations (RxnRep) for downstream tasks.☆33Updated 2 years ago
- RXN fork of OpenNMT-py - Open Source Neural Machine Translation in PyTorch☆26Updated last year
- A Python toolbox to work with molecular similarity☆41Updated 10 months ago
- Simple, lightweight package for genetic algorithms on molecules☆56Updated 7 months ago
- A Benchmarking Platform for Realistic And Practical Inverse Molecular Design☆76Updated last month
- DBSTEP: DFT-based Steric Parameters - python-based tool to extract molecular shape and steric descriptors from essentially any structure …☆54Updated 7 months ago
- Enable cheminformatics and quantum chemistry☆74Updated last year
- Fast Molecular Property Prediction with mordredcommunity☆43Updated last week
- eMolFrag is a molecular fragmentation tool based on BRICS algorithm written in Python.☆49Updated 4 years ago
- Generate Boltzmann-weighted Sterimol Steric Parameters for Conformationally-Flexible Substituents☆29Updated 3 years ago
- Given an RDKit molecule that does not sanitise, correct it until it does☆41Updated last year
- ☆65Updated last year
- AIMNet-NSE model☆43Updated last year
- ☆75Updated last year
- ☆51Updated last month
- Message Passing Neural Networks for Atomic/Bond Property Prediction☆18Updated 4 years ago
- A smile is all you need: Predicting limiting activity coefficients from SMILES with natural language processing☆23Updated 9 months ago