patonlab / CASCADELinks
CAlculation of NMR Chemical Shifts using Deep LEarning
☆64Updated 2 years ago
Alternatives and similar repositories for CASCADE
Users that are interested in CASCADE are comparing it to the libraries listed below
Sorting:
- DBSTEP: DFT-based Steric Parameters - python-based tool to extract molecular shape and steric descriptors from essentially any structure …☆56Updated last year
- Generate Boltzmann-weighted Sterimol Steric Parameters for Conformationally-Flexible Substituents☆32Updated 3 years ago
- Δ-QML for medicinal chemistry☆106Updated 9 months ago
- ☆17Updated 4 years ago
- Calculate Sterimol Parameters from Sructure Input/Output Files☆24Updated 8 months ago
- utilities for calculating bond dissociation energies☆37Updated 3 years ago
- Predicting reaction performance using machine learning☆59Updated 5 years ago
- tmQM dataset files☆63Updated 10 months ago
- CGRs, molecules and reactions manipulation☆51Updated 3 years ago
- A Python package for calculating molecular features☆216Updated 3 weeks ago
- Martini 3 small molecule database☆69Updated 4 months ago
- Atoms In Molecules Neural Network Potential☆107Updated 6 years ago
- Machine learning predictions of bond dissociation energy☆67Updated last year
- ☆35Updated 6 months ago
- Example scripts using the CSD Python API☆86Updated last month
- psi4+RDKit☆105Updated 8 months ago
- An NLP-inspired chemical reaction fingerprint based on basic set arithmetic.☆79Updated 8 months ago
- Auto-QChem is an automated workflow for the generation and storage of DFT calculations for organic molecules.☆117Updated 3 weeks ago
- Enable cheminformatics and quantum chemistry☆77Updated 2 years ago
- Automatic MARTINI parametrization of small organic molecules☆72Updated 8 months ago
- Experimental and calculated small molecule hydration free energies☆133Updated 3 years ago
- A python package for chemical space visualization.☆150Updated last year
- A graph neural network for the prediction of bond dissociation energies for molecules of any charge.☆66Updated 4 months ago
- A python class for building a ZMatrix from a RDKit molecule. We can also do coordinate transformations between ZMatrix and Cartesian spac…☆15Updated 2 years ago
- Automated Quantum Mechanical Environments (AQME) offers transparent and reproducible workflows available for Jupyter Notebooks and comman…☆119Updated 2 months ago
- ☆65Updated 6 months ago
- AIMNet-NSE model☆47Updated 2 years ago
- Materials for the course Machine Learning for Molecular Engineering (3/7/10/20.C01/C51)☆25Updated 9 months ago
- MDANCE: O(N) clustering for molecular dynamics. Process 1.5M frames in 40min. 8 specialized algorithms.☆98Updated last week
- The official repository of Uni-pKa☆92Updated 10 months ago