samgoldman97 / ms-pred
Predicting tandem mass spectra from molecules
☆81Updated last year
Alternatives and similar repositories for ms-pred:
Users that are interested in ms-pred are comparing it to the libraries listed below
- Encoding MS/MS spectra using formula transformers for inferring molecular properties☆50Updated 7 months ago
- Tandem Mass Spectrum Prediction with Graph Transformers☆78Updated 4 months ago
- MassSpecGym: A benchmark for the discovery and identification of molecules (NeurIPS 2024 Spotlight)☆39Updated last week
- Efficiently predicting high resolution mass spectra with graph neural networks☆26Updated last year
- DreaMS (Deep Representations Empowering the Annotation of Mass Spectra)☆23Updated this week
- Predicting MS1 precursor chemical formula from MS/MS data☆17Updated last year
- A python client for the ClassyFire API☆16Updated 4 years ago
- ☆14Updated 3 months ago
- ☆61Updated 4 months ago
- ☆31Updated last month
- The graph-convolutional neural network for pka prediction☆70Updated last year
- Deep learning similarity measure for comparing MS/MS spectra with respect to their chemical similarity☆56Updated this week
- A tool for evaluating the predictive performance on activity cliff compounds of machine learning models☆171Updated 9 months ago
- Biosynthesis Navigator for Natural Products☆43Updated 2 years ago
- ☆85Updated last year
- DockStream: A Docking Wrapper to Enhance De Novo Molecular Design☆112Updated last year
- pyPept: a python library to generate atomistic 2D and 3D representations of peptides☆66Updated 4 months ago
- Awesome papers and codes list of analytical chemistry-related deep learning methods☆25Updated last week
- rdkit scripts making life easier☆61Updated last week
- Write reproducible code for getting and processing ChEMBL☆71Updated 11 months ago
- Official implementation of "Equivariant Shape-Conditioned Generation of 3D Molecules for Ligand-Based Drug Design"☆57Updated last month
- ☆120Updated 2 years ago
- Novana is a cheminformatics tool that extends the decomposition of molecules into Bemis-Murcko frameworks.☆35Updated 2 months ago
- Prediction of metabolites formed by phase I and phase II xenobiotic metabolism.☆13Updated 2 years ago
- Reaction SMILES-AA mapping via language modelling☆29Updated 4 months ago
- Fiora is an in silico fragmentation algorithm for small compounds that produces simulated tandem mass spectra (MS/MS). The framework empl…☆26Updated this week
- A tool for creating Quantitative Structure Property/Activity Relationship (QSPR/QSAR) models.☆58Updated last month
- Publicly-accessible repo for ACS paper "Rapid Approximate Subset-Based Spectra Prediction for Electron Ionization−Mass Spectrometry" (RAS…☆22Updated last year
- The MinHashed Atom Pair fingerprint of radius 2☆112Updated last year
- Smash molecule and obtain significant fragments☆17Updated 3 years ago