rxn4chemistry / nmr-to-structureLinks
Prediction molecular structure from NMR spectra
☆34Updated 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:
- 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
- CAlculation of NMR Chemical Shifts using Deep LEarning☆60Updated 2 years ago
- Automated machine learning protocols that start from CSV databases of descriptors or SMILES and produce publication-quality results in Ch…☆50Updated last week
- The official repository of Uni-pKa☆86Updated 8 months ago
- Message Passing Neural Networks for Molecule Property Prediction☆47Updated 3 years ago
- Analyzing chemical databases and predicting reaction conditions with cheminformatics☆43Updated 4 months ago
- Implicit Solvent Approach Based on Generalised Born and Transferable Graph Neural Networks for Molecular Dynamics Simulations☆50Updated 7 months ago
- ☆60Updated 5 months ago
- DBSTEP: DFT-based Steric Parameters - python-based tool to extract molecular shape and steric descriptors from essentially any structure …☆55Updated last year
- Synthetic Bayesian Classification☆47Updated 4 years ago
- A Benchmarking Platform for Realistic And Practical Inverse Molecular Design☆77Updated 6 months ago
- Reaction Data and Molecular Conformers (RDMC) is a package dealing with reactions, molecules, conformers, majorly in 3D.☆28Updated 8 months ago
- Reagent prediction with Molecular Transformer. Improvement of data for reaction product prediction in a self-supervised fashion.☆28Updated last year
- Chemistry-related Python utilities used in the RXN universe☆25Updated last year
- A graph neural network for the prediction of bond dissociation energies for molecules of any charge.☆65Updated 3 months ago
- Machine learning predictions of bond dissociation energy☆65Updated last year
- A tool for creating Quantitative Structure Property/Activity Relationship (QSPR/QSAR) models.☆80Updated last month
- Converts clipboard content to smiles and much more☆64Updated last year
- PyL3dMD: Python LAMMPS 3D Molecular Descriptors Package☆31Updated last year
- rule-based virtual polymer library generator☆47Updated 2 months ago
- a curated list of resources for everyone interested in learning about digital chemistry☆33Updated 2 months ago
- ☆31Updated 2 years ago
- An NLP-inspired chemical reaction fingerprint based on basic set arithmetic.☆74Updated 6 months ago
- ☆27Updated 4 years ago
- Diffusion-based molecule conformer generation☆44Updated last year
- ☆35Updated 4 months ago
- A database of reaction properties containing the atom-mapped reaction SMILES and the target properties.☆34Updated last year
- Chemical reaction data cleaning☆30Updated 3 years ago
- This repo contains ReactionDataExtractor v.2 - software toolkit for extraction of information from chemical reaction schemes☆29Updated 2 years ago