coleygroup / ms-predLinks
Predicting tandem mass spectra from molecules
☆101Updated last week
Alternatives and similar repositories for ms-pred
Users that are interested in ms-pred are comparing it to the libraries listed below
Sorting:
- MassSpecGym: A benchmark for the discovery and identification of molecules (NeurIPS 2024 Spotlight)☆82Updated 2 months ago
- Tandem Mass Spectrum Prediction with Graph Transformers☆91Updated 10 months ago
- Encoding MS/MS spectra using formula transformers for inferring molecular properties☆62Updated last year
- ☆79Updated last week
- Predicting MS1 precursor chemical formula from MS/MS data☆20Updated last year
- Awesome papers and codes list of small molecule mass spectrometry-related machine learning methods☆31Updated 2 weeks ago
- Meet FIORA! An in silico fragmentation algorithm designed to predict tandem mass spectra (MS/MS) with high accuracy. Using graph neural n…☆35Updated 3 weeks ago
- SELFormer: Molecular Representation Learning via SELFIES Language Models☆93Updated 7 months ago
- Python tool for generate fingerprints of a molecule☆79Updated 2 weeks ago
- Efficiently predicting high resolution mass spectra with graph neural networks☆27Updated last year
- COCONUT (COlleCtion of Open Natural prodUcTs): A comprehensive platform facilitating natural product research by providing data, tools, a…☆31Updated last week
- ☆83Updated last year
- The graph-convolutional neural network for pka prediction☆79Updated last year
- Community-Maintained Version of mordred☆76Updated last week
- Cheminformatics tool that extends the decomposition of molecules into Bemis-Murcko frameworks.☆52Updated 4 months ago
- Self-supervised learning of molecular representations from millions of tandem mass spectra using DreaMS (Nat Biotechnology)☆84Updated 2 weeks ago
- Graph variational encoders for drug engineering and potentiation☆30Updated 2 years ago
- Geometry Deep Learning for Drug Discovery and Life Science☆70Updated last year
- Pytorch implementation of “MF-SuP-pKa: multi-fidelity modeling with subgraph pooling mechanism for pKa prediction”☆20Updated 2 years ago
- pyPept: a python library to generate atomistic 2D and 3D representations of peptides☆73Updated 10 months ago
- Recursion's molecular foundation model☆51Updated last month
- Biosynthesis Navigator for Natural Products☆48Updated 3 years ago
- ☆17Updated 2 months ago
- DockStream: A Docking Wrapper to Enhance De Novo Molecular Design☆122Updated 2 years ago
- A tool for evaluating the predictive performance on activity cliff compounds of machine learning models☆186Updated 5 months ago
- Official github for "Drug-likeness scoring based on unsupervised learning" (Chemical Science)☆19Updated 2 months ago
- A foundational package for molecular predictive modelling☆96Updated 9 months ago
- 🔥 PyTorch implementation of GNINA scoring function for molecular docking☆66Updated 4 months ago
- MaSIF-neosurf: surface-based protein design for ternary complexes.☆131Updated last week
- ATOMICA: Learning Universal Representations of Intermolecular Interactions☆159Updated last week