jvansan / nmrshiftdb_predictors_app
☆8Updated 3 years ago
Related projects: ⓘ
- ML models to convert molecules to ESI mass spectra and maybe back again☆9Updated 2 years ago
- Quantum mechanic mass spectrometry calculation program☆35Updated 9 months ago
- Modeling Tanimoto distributions for RDKit☆16Updated 4 years ago
- Direct-to-SVG small molecule drawer.☆21Updated last month
- A validating SMILES parser, with support for incomplete SMILES☆22Updated 2 years ago
- ☆15Updated 3 years ago
- Publicly-accessible repo for ACS paper "Rapid Approximate Subset-Based Spectra Prediction for Electron Ionization−Mass Spectrometry" (RAS…☆15Updated last year
- open toolbox for structural comparison☆13Updated 5 years ago
- ☆12Updated 5 years ago
- Automated analysis of LCMS data for high throughput chemistry experiments☆16Updated 3 months ago
- Predicting molecular fingerprint from electron−ionization mass spectrum with deep neural networks☆32Updated 5 months ago
- Official Implementation of Expressivity and Generalization: Fragment-Biases for Molecular GNNs☆13Updated last month
- A Python wrapper for the Chemistry Development Kit (CDK)☆30Updated 5 years ago
- Efficiently predicting high resolution mass spectra with graph neural networks☆20Updated last year
- ☆10Updated 3 years ago
- JSME Molecule Editor ipywidget for jupyter notebook☆12Updated 2 years ago
- 3D molecular fingerprints (E3FP) paper repo☆14Updated 3 years ago
- ☆10Updated 2 years ago
- ☆13Updated last year
- A Python program for QM/MM Simulations based on the Perturbed Matrix Method☆23Updated 11 months ago
- ☆22Updated 4 months ago
- tools for building qsar models☆14Updated 5 years ago
- A lightweight visualization tool for molecules and their properties☆14Updated 7 years ago
- Challenge details, inputs, and (eventually) results for the SAMPL8 series of challenges☆23Updated 8 months ago
- Prediction molecular structure from NMR spectra☆14Updated 6 months ago
- Tautomer ratios in solution☆24Updated 2 years ago
- ☆19Updated 7 months ago
- Tree Search Molecular Dynamics Simulation☆10Updated 5 years ago
- This package is meant to calculate the dihedral entropy of a biomolecule. However, it can also calculate the entropy of any binnable dat…☆22Updated 7 months ago
- ☆14Updated 2 years ago