In silico chemical library engine for high-accuracy chemical property prediction
☆63May 2, 2025Updated 10 months ago
Alternatives and similar repositories for isicle
Users that are interested in isicle are comparing it to the libraries listed below. We may earn a commission when you buy through links labeled 'Ad' on this page.
Sorting:
- ☆24Mar 26, 2025Updated 11 months ago
- Shiny app for retention time prediction☆11Dec 1, 2025Updated 3 months ago
- ☆33Dec 12, 2024Updated last year
- Chemical Similarity Enrichment analysis of metabolomics datasets☆31Jul 19, 2024Updated last year
- Flash entropy search☆16Sep 24, 2023Updated 2 years ago
- Synthetic coordinates for GNNs, as proposed in "Directional Message Passing on Molecular Graphs via Synthetic Coordinates" (NeurIPS 2021)☆32Apr 26, 2023Updated 2 years ago
- Highly accurate and large-scale collision cross section prediction with graph neural network for compound identification☆17Jun 19, 2023Updated 2 years ago
- A GGNN-GWM based step-wise framework for Chemical Synthesis Prediction☆20Oct 1, 2019Updated 6 years ago
- 2018 RDKit UGM☆14Sep 28, 2018Updated 7 years ago
- Repo hosting the MetFrag website☆10Jan 24, 2025Updated last year
- ☆13Nov 5, 2020Updated 5 years ago
- A declarative API for writing XML documents for HUPO PSI-MS mzML and mzIdentML☆22Jan 19, 2025Updated last year
- Intrinsic Peak Analysis (IPA) pipeline for peak-picking in large-scale untargeted small molecule analysis including metabolomics, lipidom…☆15Jun 1, 2023Updated 2 years ago
- 💊 Molecular informatics toolkit with integration of bioinformatics and cheminformatics tools for drug discovery☆37Sep 18, 2024Updated last year
- A deep learning framework for predicting chemical synthesis☆26Aug 12, 2024Updated last year
- Neural Message Passing for NMR Chemical Shift Prediction☆11Aug 10, 2022Updated 3 years ago
- ☆37Mar 16, 2026Updated last week
- React components integrating OpenChemLib☆14Mar 17, 2026Updated last week
- A workflow for metabolite identification and accurate profiling in multidimensional LC-IM-MS-DIA measurements. DOI: 10.5281/zenodo.☆16Apr 25, 2023Updated 2 years ago
- ☆11Apr 10, 2022Updated 3 years ago
- Retip - Retention Time prediction for metabolomics☆32Jun 6, 2024Updated last year
- This package is a python warpper for CFM-ID☆13Aug 26, 2022Updated 3 years ago
- MSDK source code repository☆40Sep 22, 2022Updated 3 years ago
- A Pipeline for LC-MS/MS Metabolomics Data Process and Analysis☆15Feb 27, 2026Updated 3 weeks ago
- geoRge: a computational tool for stable isotope labelling detection in LC/MS-based untargeted metabolomics☆11Sep 17, 2021Updated 4 years ago
- Defined MRM transitions from untargeted metabolomics data☆11Nov 13, 2023Updated 2 years ago
- A web based application predicts water solubility of any given chemical compound known or unknown☆14Jul 4, 2021Updated 4 years ago
- Quantitative Analysis of Mass Spectrometry Data☆68Oct 20, 2025Updated 5 months ago
- ☆11Nov 30, 2024Updated last year
- Using Deep Learning to predict properties of Chemicals☆14Dec 11, 2018Updated 7 years ago
- Python tools for quantum chemical calculations☆21Jan 19, 2024Updated 2 years ago
- Plotting mass spectra with Matplotlib☆35Nov 11, 2016Updated 9 years ago
- ☆21Dec 11, 2024Updated last year
- Target prediction☆13May 8, 2020Updated 5 years ago
- This repository contains training data for retention time prediction for the identification of metabolites from non-targeted LC-MS based …☆59Dec 11, 2025Updated 3 months ago
- sirius-libs - Metabolomics mass spectrometry framework for molecular formula identification of small molecules written in Java☆56Aug 1, 2024Updated last year
- An editor to View and Edit Chemical Spectra data (NMR, IR and MS).☆16Updated this week
- The splash, this is the reference documentation☆25Mar 2, 2026Updated 3 weeks ago
- A database of In-Silico predicted MS/MS spectrum of Natural Products☆15Sep 24, 2022Updated 3 years ago