patonlab / CASCADE
CAlculation of NMR Chemical Shifts using Deep LEarning
☆58Updated 2 years ago
Alternatives and similar repositories for CASCADE:
Users that are interested in CASCADE are comparing it to the libraries listed below
- DBSTEP: DFT-based Steric Parameters - python-based tool to extract molecular shape and steric descriptors from essentially any structure …☆52Updated 5 months ago
- utilities for calculating bond dissociation energies☆35Updated 2 years ago
- Enable cheminformatics and quantum chemistry☆73Updated last year
- Generate Boltzmann-weighted Sterimol Steric Parameters for Conformationally-Flexible Substituents☆29Updated 2 years ago
- ☆73Updated last year
- An NLP-inspired chemical reaction fingerprint based on basic set arithmetic.☆66Updated last week
- Example scripts using the CSD Python API☆71Updated last week
- An Open-Source Molecular Builder and Free Energy Preparation Workflow☆123Updated last month
- PSP is a python toolkit for predicting atomic-level structural models for a range of polymer geometries.☆34Updated 9 months ago
- Automated tools for the generation of bespoke SMIRNOFF format parameters for individual molecules.☆66Updated last week
- CGRs, molecules and reactions manipulation☆46Updated 2 years ago
- ☆15Updated 3 years ago
- Calculate Sterimol Parameters from Sructure Input/Output Files☆21Updated 4 years ago
- Materials for the course Machine Learning for Molecular Engineering (3/7/10/20.C01/C51)☆23Updated this week
- Quantum Mechanical Bespoke Force Field Derivation Toolkit☆98Updated 9 months ago
- The graph-convolutional neural network for pka prediction☆76Updated last year
- A python package for chemical space visualization.☆140Updated 4 months ago
- Δ-QML for medicinal chemistry☆98Updated last year
- tmQM dataset files☆53Updated last month
- AIMNet-NSE model☆42Updated last year
- Automated machine learning protocols that start from CSV databases of descriptors or SMILES and produce publication-quality results in Ch…☆46Updated last week
- ☆29Updated 8 months ago
- OpenMM plugin to interface with PLUMED☆66Updated last month
- Materials from the (virtual) 2020 RDKit UGM☆52Updated 4 years ago
- psi4+RDKit☆100Updated 2 years ago
- Atoms In Molecules Neural Network Potential☆103Updated 5 years ago
- ☆95Updated 4 years ago
- 📐 Symmetry-corrected RMSD in Python☆94Updated 3 weeks ago
- Machine Learning model for molecular micro-pKa prediction☆41Updated 6 months ago
- A tool for creating Quantitative Structure Property/Activity Relationship (QSPR/QSAR) models.☆68Updated last month