Python tool for generate fingerprints of a molecule
☆86Jun 27, 2025Updated 8 months ago
Alternatives and similar repositories for PyFingerprint
Users that are interested in PyFingerprint are comparing it to the libraries listed below. We may earn a commission when you buy through links labeled 'Ad' on this page.
Sorting:
- Predicting molecular fingerprint from electron−ionization mass spectrum with deep neural networks☆36Mar 21, 2024Updated 2 years ago
- MS2Tox is a machine learning tool for predicting ecotoxicity of unidentified chemicals in water by nontarget LC/HRMS☆16Jan 8, 2026Updated 2 months ago
- ☆26Updated this week
- A "fairly fast" ISOtope PAttern Calculator for Python☆13Sep 27, 2023Updated 2 years ago
- Predicting MS1 precursor chemical formula from MS/MS data☆24Sep 20, 2023Updated 2 years ago
- 3D molecular fingerprints☆141Feb 4, 2025Updated last year
- A Python wrapper for PaDEL-Descriptor software☆226Apr 28, 2025Updated 10 months ago
- ☆13Jul 13, 2019Updated 6 years ago
- Large-scale tandem mass spectrum clustering using fast nearest neighbor searching.☆33Feb 12, 2026Updated last month
- Molecule Validation and Standardization☆183Apr 16, 2020Updated 5 years ago
- Scripts for running lsc model on other datasets☆13May 25, 2019Updated 6 years ago
- Source code of the paper "Prediction of Molecular Absorption Wavelength Using Deep Neural Networks"☆10May 29, 2022Updated 3 years ago
- eMolFrag is a molecular fragmentation tool based on BRICS algorithm written in Python.☆50Sep 3, 2020Updated 5 years ago
- A Deep Learning Framework to Interpret Raw Mass Spectrometry (m/z) Data☆26Jan 21, 2024Updated 2 years ago
- Hierarchical Embedding for Drugs☆16Apr 18, 2024Updated last year
- A known-to-unknown metabolite identification workflow☆21Sep 15, 2020Updated 5 years ago
- ☆72Aug 21, 2024Updated last year
- a molecular descriptor calculator☆463Feb 7, 2024Updated 2 years ago
- A declarative API for writing XML documents for HUPO PSI-MS mzML and mzIdentML☆22Jan 19, 2025Updated last year
- An integrated web-based platform for molecular descriptor and fingerprint computation☆13Nov 9, 2016Updated 9 years ago
- This package is a python warpper for CFM-ID☆13Aug 26, 2022Updated 3 years ago
- Improved Scaffold Hopping in Ligand-based Virtual Screening Using Neural Representation Learning☆21Mar 9, 2021Updated 5 years ago
- ☆56Dec 15, 2025Updated 3 months ago
- NMR structure elucidation☆20Jun 16, 2025Updated 9 months ago
- machine learning, molecular descriptor☆120Apr 10, 2023Updated 2 years ago
- 🤖 MetaboT 🍵 is an AI system that accelerates mass spectrometry-based metabolomics data mining.☆25Sep 8, 2025Updated 6 months ago
- Improve the accuracy of database search by using BERT to embed MS/MS reasonably☆20Oct 15, 2024Updated last year
- ☆39Jun 24, 2024Updated last year
- A bioinformatic tool facilitating automated in-source fragmentation identification☆10Sep 6, 2022Updated 3 years ago
- ☆14Oct 16, 2022Updated 3 years ago
- Tandem Mass Spectrum Prediction with Graph Transformers☆100Aug 26, 2024Updated last year
- ☆22Sep 18, 2025Updated 6 months ago
- The MinHashed Atom Pair fingerprint of radius 2☆121May 1, 2023Updated 2 years ago
- Intrinsic Peak Analysis (IPA) pipeline for peak-picking in large-scale untargeted small molecule analysis including metabolomics, lipidom…☆15Jun 1, 2023Updated 2 years ago
- In silico chemical library engine for high-accuracy chemical property prediction☆63May 2, 2025Updated 10 months ago
- ☆12Jan 16, 2025Updated last year
- Predicting molecular structure from multimodal spectroscopic data☆19Mar 9, 2026Updated 2 weeks ago
- ☆29Feb 9, 2024Updated 2 years ago
- Chemical Similarity Enrichment analysis of metabolomics datasets☆30Jul 19, 2024Updated last year