hesther / reactiondatabase
A database of reaction properties containing the atom-mapped reaction SMILES and the target properties.
☆33Updated 10 months ago
Alternatives and similar repositories for reactiondatabase:
Users that are interested in reactiondatabase are comparing it to the libraries listed below
- Platforms to predict reactivity for substitution reactions.☆17Updated 3 years ago
- Chemistry-related Python utilities used in the RXN universe☆24Updated 7 months ago
- Chemical reaction data cleaning☆30Updated 2 years ago
- Generate Boltzmann-weighted Sterimol Steric Parameters for Conformationally-Flexible Substituents☆28Updated 2 years ago
- Machine Learning model for molecular micro-pKa prediction☆38Updated 4 months ago
- Reaction Data and Molecular Conformers (RDMC) is a package dealing with reactions, molecules, conformers, majorly in 3D.☆25Updated 7 months ago
- ☆29Updated last year
- Materials from the 2023 RDKit UGM☆34Updated last year
- ☆33Updated 11 months ago
- A package to identify matched molecular pairs and use them to predict property changes.☆24Updated 9 months ago
- An NLP-inspired chemical reaction fingerprint based on basic set arithmetic.☆64Updated last year
- Message Passing Neural Networks for Atomic/Bond Property Prediction☆17Updated 4 years ago
- For analysis of calibration, performance, and generalizability of probabilistic models on small molecular datasets. Paper on RSC Digital …☆19Updated last year
- Reagent prediction with Molecular Transformer. Improvement of data for reaction product prediction in a self-supervised fashion.☆24Updated 4 months ago
- Utilities for working with datasets of chemical reactions, reaction templates and template extraction.☆68Updated 2 months ago
- Code to support the paper: P. van Gerwen, K. R. Briling, C. Bunne, V. R. Somnath, R. Laplaza, A. Krause, C. Corminboeuf, "3DReact: Geomet…☆21Updated 3 weeks ago
- The official repository of Uni-pKa☆43Updated 2 months ago
- DBSTEP: DFT-based Steric Parameters - python-based tool to extract molecular shape and steric descriptors from essentially any structure …☆50Updated 3 months ago
- Synthetic Bayesian Classification☆40Updated 4 years ago
- A Deep Neural Network to predict small molecule torsion energy profiles with the accuracy of QM☆36Updated last year
- Calculate Sterimol Parameters from Sructure Input/Output Files☆21Updated 4 years ago
- ☆12Updated last month
- Automated machine learning protocols that start from CSV databases of descriptors or SMILES and produce publication-quality results in Ch…☆44Updated this week
- ☆15Updated last year
- Simple Python interface to OPSIN: Open Parser for Systematic IUPAC nomenclature☆44Updated last month
- Given an RDKit molecule that does not sanitise, correct it until it does☆37Updated 10 months ago
- Mirror of https://git.durrantlab.pitt.edu/jdurrant/dimorphite_dl/☆17Updated 2 years ago
- ☆15Updated 3 years ago
- AIMNet-NSE model☆42Updated last year
- ☆43Updated 2 weeks ago