hesther / reactiondatabaseLinks
A database of reaction properties containing the atom-mapped reaction SMILES and the target properties.
☆34Updated last year
Alternatives and similar repositories for reactiondatabase
Users that are interested in reactiondatabase are comparing it to the libraries listed below
Sorting:
- Machine learning predictions of bond dissociation energy☆66Updated last year
- Conformer-Rotamer Ensemble Sampling Tool based on the xtb Semiempirical Extended Tight-Binding Program Package☆34Updated last month
- Fast Molecular Property Prediction with mordredcommunity☆56Updated last week
- Contrastive pretraining to learn chemical reaction representations (RxnRep) for downstream tasks.☆34Updated 3 years ago
- AIMNet-NSE model☆46Updated 2 years ago
- Implicit Solvent Approach Based on Generalised Born and Transferable Graph Neural Networks for Molecular Dynamics Simulations☆50Updated 7 months ago
- ☆25Updated 5 months ago
- Fragment molecules for quantum mechanics torsion scans☆48Updated last week
- Reaction Data and Molecular Conformers (RDMC) is a package dealing with reactions, molecules, conformers, majorly in 3D.☆28Updated 8 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…☆23Updated last month
- Generate Boltzmann-weighted Sterimol Steric Parameters for Conformationally-Flexible Substituents☆31Updated 3 years ago
- Synthetic Bayesian Classification☆47Updated 4 years ago
- LoQI: Low Energy QM Informed Conformer Generation☆46Updated last month
- Chemistry-related Python utilities used in the RXN universe☆25Updated last year
- Platforms to predict reactivity for substitution reactions.☆20Updated 4 years ago
- Automated tools for the generation of bespoke SMIRNOFF format parameters for individual molecules.☆71Updated 3 weeks ago
- AIMNet2: Fast and accurate machine-learned interatomic potential for molecular dynamics simulations☆45Updated last week
- ☆31Updated 2 years ago
- A package for all physics based/related models☆54Updated last year
- DBSTEP: DFT-based Steric Parameters - python-based tool to extract molecular shape and steric descriptors from essentially any structure …☆55Updated last year
- fastsolv python package, website, and paper code☆38Updated 3 months ago
- Automated machine learning protocols that start from CSV databases of descriptors or SMILES and produce publication-quality results in Ch…☆50Updated 2 weeks ago
- An NLP-inspired chemical reaction fingerprint based on basic set arithmetic.☆75Updated 6 months ago
- Chemical reaction data cleaning☆30Updated 3 years ago
- Machine Learning model for molecular micro-pKa prediction☆47Updated last year
- A Deep Neural Network to predict small molecule torsion energy profiles with the accuracy of QM☆39Updated 2 years ago
- A Benchmarking Platform for Realistic And Practical Inverse Molecular Design☆77Updated 7 months ago
- A graph neural network for the prediction of bond dissociation energies for molecules of any charge.☆65Updated 3 months ago
- ☆14Updated last year
- ☆35Updated 5 months ago