rxn4chemistry / nmr-to-structureLinks
Prediction molecular structure from NMR spectra
☆36Updated last year
Alternatives and similar repositories for nmr-to-structure
Users that are interested in nmr-to-structure are comparing it to the libraries listed below
Sorting:
- Machine learning predictions of bond dissociation energy☆65Updated last year
- Analyzing chemical databases and predicting reaction conditions with cheminformatics☆43Updated 4 months ago
- Generate Boltzmann-weighted Sterimol Steric Parameters for Conformationally-Flexible Substituents☆31Updated 3 years ago
- Simple Python interface to OPSIN: Open Parser for Systematic IUPAC nomenclature☆69Updated 11 months ago
- ☆60Updated 5 months ago
- An NLP-inspired chemical reaction fingerprint based on basic set arithmetic.☆75Updated 6 months ago
- A database of reaction properties containing the atom-mapped reaction SMILES and the target properties.☆34Updated last year
- Chemistry-related Python utilities used in the RXN universe☆25Updated last year
- Automated machine learning protocols that start from CSV databases of descriptors or SMILES and produce publication-quality results in Ch…☆50Updated last week
- Reagent prediction with Molecular Transformer. Improvement of data for reaction product prediction in a self-supervised fashion.☆28Updated last year
- Reaction Data and Molecular Conformers (RDMC) is a package dealing with reactions, molecules, conformers, majorly in 3D.☆28Updated 8 months ago
- Fast Molecular Property Prediction with mordredcommunity☆56Updated last week
- A Benchmarking Platform for Realistic And Practical Inverse Molecular Design☆77Updated 7 months ago
- ☆35Updated 5 months ago
- CAlculation of NMR Chemical Shifts using Deep LEarning☆60Updated 2 years ago
- Chemical reaction data cleaning☆30Updated 3 years ago
- ☆31Updated 2 years ago
- The official repository of Uni-pKa☆89Updated 8 months ago
- A graph neural network for the prediction of bond dissociation energies for molecules of any charge.☆65Updated 3 months ago
- DBSTEP: DFT-based Steric Parameters - python-based tool to extract molecular shape and steric descriptors from essentially any structure …☆55Updated last year
- A package to identify matched molecular pairs and use them to predict property changes.☆24Updated last year
- a curated list of resources for everyone interested in learning about digital chemistry☆34Updated 3 months ago
- Mordred port in cpp☆50Updated 9 months ago
- ☆13Updated 2 years ago
- Message Passing Neural Networks for Molecule Property Prediction☆47Updated 3 years ago
- Contrastive pretraining to learn chemical reaction representations (RxnRep) for downstream tasks.☆34Updated 3 years ago
- CGRs, molecules and reactions manipulation☆50Updated 3 years ago
- Synthetic Bayesian Classification☆47Updated 4 years ago
- Platforms to predict reactivity for substitution reactions.☆20Updated 4 years ago
- Example scripts using the CSD Python API☆84Updated this week