brain-research / deep-molecular-massspec
Mass Spectrometry for Small Molecules using Deep Learning
☆122Updated 3 years ago
Alternatives and similar repositories for deep-molecular-massspec:
Users that are interested in deep-molecular-massspec are comparing it to the libraries listed below
- Predicting tandem mass spectra from molecules☆87Updated last year
- Tandem Mass Spectrum Prediction with Graph Transformers☆80Updated 6 months ago
- Predicting molecular fingerprint from electron−ionization mass spectrum with deep neural networks☆36Updated 11 months ago
- A tensorflow.keras generative neural network for de novo drug design, first-authored in Nature Machine Intelligence while working at Astr…☆187Updated last year
- The MinHashed Atom Pair fingerprint of radius 2☆112Updated last year
- Deep learning similarity measure for comparing MS/MS spectra with respect to their chemical similarity☆59Updated 2 weeks ago
- Encoding MS/MS spectra using formula transformers for inferring molecular properties☆52Updated 8 months ago
- Python tool for generate fingerprints of a molecule☆74Updated last week
- Implementation of the Paper "Learning Continuous and Data-Driven Molecular Descriptors by Translating Equivalent Chemical Representations…☆228Updated last year
- ChEMBL database structure pipelines☆198Updated 6 months ago
- Descriptor computation(chemistry) and (optional) storage for machine learning☆248Updated 4 months ago
- Python for chemoinformatics☆109Updated 4 years ago
- Molecule Validation and Standardization☆167Updated 4 years ago
- ☆62Updated 6 months ago
- machine learning, molecular descriptor☆112Updated last year
- A Python wrapper for PaDEL-Descriptor software☆191Updated last year
- A python client for the ClassyFire API☆16Updated 4 years ago
- Molecular optimization by capturing chemist’s intuition using the Seq2Seq with attention and the Transformer☆147Updated last year
- ☆122Updated 2 years ago
- MolMapNet: An Efficient ConvNet with Knowledge-based Molecular Represenations for Molecular Deep Learning☆140Updated 7 months ago
- Free and open-source application (command line and GUI) providing QSAR models predictions as well as applicability domain and accuracy as…☆74Updated 5 months ago
- This repository contains training data for retention time prediction for the identification of metabolites from non-targeted LC-MS based …☆41Updated 2 months ago
- In silico chemical library engine for high-accuracy chemical property prediction☆58Updated this week
- MassSpecGym: A benchmark for the discovery and identification of molecules (NeurIPS 2024 Spotlight)☆53Updated this week
- Reaction fingerprints, atlases and classification. Code complementing our Nature Machine Intelligence publication on "Mapping the space o…☆172Updated 3 years ago
- A convolutional neural network for classifying binding pockets based on spatial and chemical information extracted from the pockets.☆102Updated 4 years ago
- CReM: chemically reasonable mutations framework☆219Updated this week
- Official repository for the Deep Docking protocol☆112Updated last year
- add-on to plotly which show molecule images on mouseover!☆250Updated 10 months ago
- A Python library for structural cheminformatics☆94Updated 2 weeks ago