PNNL-CompBio / ML_UVvisModelsLinks
☆13Updated last year
Alternatives and similar repositories for ML_UVvisModels
Users that are interested in ML_UVvisModels are comparing it to the libraries listed below
Sorting:
- A database of reaction properties containing the atom-mapped reaction SMILES and the target properties.☆33Updated last year
- Jupyter Notebook Tutorials for Creating Chemical Space Networks☆35Updated last year
- Reagent prediction with Molecular Transformer. Improvement of data for reaction product prediction in a self-supervised fashion.☆24Updated 7 months ago
- A package to identify matched molecular pairs and use them to predict property changes.☆24Updated last year
- Synthetic Bayesian Classification☆43Updated 4 years ago
- A Deep Neural Network to predict small molecule torsion energy profiles with the accuracy of QM☆39Updated 2 years ago
- ☆29Updated last year
- Mordred port in cpp☆49Updated 3 months ago
- Platforms to predict reactivity for substitution reactions.☆20Updated 4 years ago
- Dynamic pharmacophore modeling of molecular interactions☆35Updated last year
- Implementation of Shape and Electrostatic similarity metric in deepFMPO.☆43Updated 3 years ago
- Message Passing Neural Networks for Molecule Property Prediction☆40Updated 2 years ago
- ☆28Updated last year
- SMARTS sanitization☆25Updated last week
- Given an RDKit molecule that does not sanitise, correct it until it does☆41Updated last year
- For analysis of calibration, performance, and generalizability of probabilistic models on small molecular datasets. Paper on RSC Digital …☆20Updated 2 years ago
- ☆27Updated last year
- A Python toolbox to work with molecular similarity☆41Updated 9 months ago
- ☆34Updated last year
- Matcher is a tool for understanding how chemical structure optimization problems have been solved. Matcher enables deep control over sear…☆60Updated last year
- The official repository of Uni-pKa☆60Updated 2 months ago
- Toolkit for open antiviral drug discovery by the ASAP Discovery Consortium☆39Updated last week
- Computational Chemistry Workflows☆53Updated 2 years ago
- Fast Molecular Property Prediction with mordredcommunity☆43Updated last week
- ☆74Updated last year
- Mirror of https://git.durrantlab.pitt.edu/jdurrant/dimorphite_dl/☆18Updated 2 years ago
- Synthesis generative model☆42Updated last month
- PyL3dMD: Python LAMMPS 3D Molecular Descriptors Package☆29Updated 11 months ago
- A tool for creating Quantitative Structure Property/Activity Relationship (QSPR/QSAR) models.☆69Updated 2 months ago
- Molecular Library Toolbox☆58Updated last week