Ananikov-Lab / medusaLinks
The code for the article "Fully Automated Unconstrained Analysis of High-Resolution Mass Spectrometry Data with Machine Learning"
☆28Updated 6 months ago
Alternatives and similar repositories for medusa
Users that are interested in medusa are comparing it to the libraries listed below
Sorting:
- Useful functions for working with small molecules☆53Updated 6 months ago
- maxsmi: a guide to SMILES augmentation. Find the optimal SMILES augmentation for accurate molecular prediction.☆33Updated last year
- ☆30Updated 2 years ago
- ☆81Updated last month
- Recursion's molecular foundation model☆55Updated 2 months ago
- 🔥 PyTorch implementation of GNINA scoring function for molecular docking☆65Updated 5 months ago
- Predicting MS1 precursor chemical formula from MS/MS data☆20Updated last year
- Synthetic Accessible Prediction of Organic Compounds based on Graph Attention Mechanism☆22Updated last year
- A Python wrapper for the Chemistry Development Kit (CDK)☆33Updated 6 years ago
- Molecular filtering for drug discovery.☆63Updated 2 months ago
- Efficiently predicting high resolution mass spectra with graph neural networks☆27Updated 2 years ago
- ☆19Updated last year
- Predicting tandem mass spectra from molecules☆103Updated 2 weeks ago
- substructure search in large combinatorial spaces using openchemlib☆22Updated last month
- MassSpecGym: A benchmark for the discovery and identification of molecules (NeurIPS 2024 Spotlight)☆87Updated 2 months ago
- Awesome papers and codes list of small molecule mass spectrometry-related machine learning methods☆31Updated last month
- Machine learning accelerated docking screens☆57Updated 6 months ago
- ☆26Updated last year
- Machine Learning dataset splitting for life sciences.☆30Updated last year
- Molecular Reinforcement Learning☆13Updated 2 years ago
- Official github for "Drug-likeness scoring based on unsupervised learning" (Chemical Science)☆19Updated 3 months ago
- Icolos: A workflow manager for structure based post-processing of de novo generated small molecules☆55Updated 2 years ago
- Automated analysis of LCMS data for high throughput chemistry experiments☆20Updated 2 months ago
- Autonomous characterization of molecular compounds from small datasets without descriptors☆44Updated last month
- Encoding MS/MS spectra using formula transformers for inferring molecular properties☆63Updated last year
- ☆28Updated last year
- Jupyter Notebook Tutorials for Creating Chemical Space Networks☆36Updated last year
- Graph neural networks for molecular machine learning. Implemented and compatible with TensorFlow and Keras.☆58Updated 2 months ago
- ☆17Updated 3 months ago
- Utilities for working with SMILES based encodings of molecules for deep learning (PyTorch oriented)☆79Updated last year