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:
- Fast Molecular Property Prediction with mordredcommunity☆54Updated last month
- Conformer-Rotamer Ensemble Sampling Tool based on the xtb Semiempirical Extended Tight-Binding Program Package☆34Updated 3 months ago
- ☆25Updated 4 months ago
- Generate Boltzmann-weighted Sterimol Steric Parameters for Conformationally-Flexible Substituents☆30Updated 3 years 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 week
- Implicit Solvent Approach Based on Generalised Born and Transferable Graph Neural Networks for Molecular Dynamics Simulations☆50Updated 6 months ago
- AIMNet-NSE model☆46Updated last year
- ☆31Updated 2 years ago
- Contrastive pretraining to learn chemical reaction representations (RxnRep) for downstream tasks.☆34Updated 3 years ago
- LoQI: Low Energy QM Informed Conformer Generation☆41Updated last week
- The official repository of Uni-pKa☆83Updated 7 months ago
- Chemistry-related Python utilities used in the RXN universe☆25Updated last year
- Machine learning predictions of bond dissociation energy☆64Updated last year
- Synthetic Bayesian Classification☆47Updated 4 years ago
- Machine Learning model for molecular micro-pKa prediction☆44Updated last year
- Fragment molecules for quantum mechanics torsion scans☆45Updated last month
- Chemical reaction data cleaning☆30Updated 3 years ago
- Platforms to predict reactivity for substitution reactions.☆20Updated 4 years ago
- Mordred port in cpp☆50Updated 8 months ago
- A Benchmarking Platform for Realistic And Practical Inverse Molecular Design☆78Updated 6 months ago
- An NLP-inspired chemical reaction fingerprint based on basic set arithmetic.☆72Updated 5 months ago
- ☆43Updated last month
- A. Alenaizan's restricted electrostatic potential (RESP) plugin to Psi4☆34Updated 4 months ago
- Reaction Data and Molecular Conformers (RDMC) is a package dealing with reactions, molecules, conformers, majorly in 3D.☆29Updated 7 months ago
- A package for all physics based/related models☆53Updated last year
- A Deep Neural Network to predict small molecule torsion energy profiles with the accuracy of QM☆39Updated 2 years ago
- DBSTEP: DFT-based Steric Parameters - python-based tool to extract molecular shape and steric descriptors from essentially any structure …☆55Updated last year
- Code for the paper "JANUS: Parallel Tempered Genetic Algorithm Guided by Deep Neural Networks for Inverse Molecular Design"☆86Updated 3 years ago
- Quick and dirty protonation☆17Updated 3 years ago
- Utilities for working with datasets of chemical reactions, reaction templates and template extraction.☆81Updated 4 months ago