brain-research / deep-molecular-massspec
Mass Spectrometry for Small Molecules using Deep Learning
☆126Updated 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
Sorting:
- Predicting molecular fingerprint from electron−ionization mass spectrum with deep neural networks☆36Updated last year
- Python tool for generate fingerprints of a molecule☆77Updated 2 months ago
- The MinHashed Atom Pair fingerprint of radius 2☆115Updated 2 years ago
- ChEMBL database structure pipelines☆202Updated 8 months ago
- A tensorflow.keras generative neural network for de novo drug design, first-authored in Nature Machine Intelligence while working at Astr…☆189Updated 2 years ago
- Predicting tandem mass spectra from molecules☆91Updated last year
- Tandem Mass Spectrum Prediction with Graph Transformers☆87Updated 8 months ago
- Deep learning similarity measure for comparing MS/MS spectra with respect to their chemical similarity☆61Updated 2 months ago
- Encoding MS/MS spectra using formula transformers for inferring molecular properties☆56Updated 11 months ago
- machine learning, molecular descriptor☆113Updated 2 years ago
- In silico chemical library engine for high-accuracy chemical property prediction☆60Updated 2 weeks ago
- Descriptor computation(chemistry) and (optional) storage for machine learning☆256Updated 6 months ago
- A Python wrapper for PaDEL-Descriptor software☆203Updated 2 weeks ago
- Python for chemoinformatics☆112Updated 4 years ago
- ☆63Updated 8 months ago
- LillyMol Public Code☆103Updated 9 months ago
- Molecule Validation and Standardization☆171Updated 5 years ago
- Implementation of the Paper "Learning Continuous and Data-Driven Molecular Descriptors by Translating Equivalent Chemical Representations…☆235Updated 2 years ago
- Comprehensive library for fast, GPU accelerated molecular gridding for deep learning workflows☆150Updated 7 months ago
- MolMapNet: An Efficient ConvNet with Knowledge-based Molecular Represenations for Molecular Deep Learning☆141Updated 3 weeks ago
- Molecular optimization by capturing chemist’s intuition using the Seq2Seq with attention and the Transformer☆148Updated 2 years ago
- active learning for accelerated high-throughput virtual screening☆182Updated 11 months ago
- Some useful RDKit functions☆181Updated this week
- Community-Maintained Version of mordred☆68Updated this week
- Ultra-fast and Accurate Spectrum Matching☆27Updated last year
- Meet FIORA! An in silico fragmentation algorithm designed to predict tandem mass spectra (MS/MS) with high accuracy. Using graph neural n…☆31Updated 2 weeks ago
- Free and open-source application (command line and GUI) providing QSAR models predictions as well as applicability domain and accuracy as…☆97Updated 7 months ago
- CReM: chemically reasonable mutations framework☆231Updated last week
- ☆125Updated 2 years ago
- A convolutional neural network for classifying binding pockets based on spatial and chemical information extracted from the pockets.☆103Updated 4 years ago