yanfeiguan / chemprop-atom-bond
Message Passing Neural Networks for Atomic/Bond Property Prediction
☆17Updated 4 years ago
Alternatives and similar repositories for chemprop-atom-bond:
Users that are interested in chemprop-atom-bond are comparing it to the libraries listed below
- Synthetic Bayesian Classification☆40Updated 4 years ago
- Platforms to predict reactivity for substitution reactions.☆17Updated 3 years ago
- Reagent prediction with Molecular Transformer. Improvement of data for reaction product prediction in a self-supervised fashion.☆24Updated 4 months ago
- Materials from the 2023 RDKit UGM☆34Updated last year
- ☆29Updated last year
- An NLP-inspired chemical reaction fingerprint based on basic set arithmetic.☆64Updated this week
- A Deep Neural Network to predict small molecule torsion energy profiles with the accuracy of QM☆36Updated last year
- Machine Learning model for molecular micro-pKa prediction☆39Updated 5 months ago
- ☆15Updated 3 years ago
- Given an RDKit molecule that does not sanitise, correct it until it does☆37Updated 10 months ago
- Chemical reaction data cleaning☆30Updated 2 years ago
- Dynamic pharmacophore modeling of molecular interactions☆35Updated 10 months ago
- Chemistry-related Python utilities used in the RXN universe☆24Updated 7 months ago
- Repository for the featurization of the NiCOlit reaction dataset and machine learning model training for yield prediction☆13Updated 2 years ago
- ☆21Updated 4 years ago
- Mirror of https://git.durrantlab.pitt.edu/jdurrant/dimorphite_dl/☆17Updated 2 years ago
- ☆28Updated last year
- A package to identify matched molecular pairs and use them to predict property changes.☆24Updated 10 months ago
- The official repository of Uni-pKa☆43Updated 2 months ago
- Generate Boltzmann-weighted Sterimol Steric Parameters for Conformationally-Flexible Substituents☆28Updated 2 years ago
- ☆33Updated 11 months ago
- Implementation of Shape and Electrostatic similarity metric in deepFMPO.☆43Updated 3 years ago
- Updated version of Silicos-it's shape-based alignment tool☆40Updated 11 months ago
- utilities for calculating bond dissociation energies☆33Updated 2 years ago
- Deep learning for compound price prediction☆19Updated 6 months ago
- ☆73Updated last year
- A database of reaction properties containing the atom-mapped reaction SMILES and the target properties.☆33Updated 10 months ago
- Tools to train synthesis prediction models☆23Updated 9 months ago
- CGRs, molecules and reactions manipulation☆44Updated 2 years ago