IUPAC2Struct
☆37Jun 24, 2024Updated last year
Alternatives and similar repositories for IUPAC2Struct
Users that are interested in IUPAC2Struct are comparing it to the libraries listed below
Sorting:
- Visualizing the space of chemical reactions with the parametric (learnable) t-SNE.☆16May 5, 2022Updated 3 years ago
- Official Implementation of "C5T5: Controllable Generation of Organic Molecules with Transformers"☆23Dec 17, 2021Updated 4 years ago
- Chemical reaction data cleaning☆31Apr 19, 2022Updated 3 years ago
- ☆11Apr 10, 2022Updated 3 years ago
- Toolkit for Chemical Reaction Extraction from Scientific Literature (JCIM 2021)☆84Mar 26, 2022Updated 3 years ago
- Open Parser for Systematic IUPAC Nomenclature. Chemical name to structure conversion☆201Updated this week
- ☆11Feb 20, 2026Updated last month
- ☆13May 21, 2023Updated 2 years ago
- ☆12Oct 21, 2018Updated 7 years ago
- Repository for the EMNLP 2023 Demo Paper "Reaction Miner: An Integrated System for Chemical Reaction Extraction from Textual Data"☆19Jan 27, 2025Updated last year
- Mass spectral library manager☆13Apr 9, 2020Updated 5 years ago
- Converts CDX and CDXML from and to CML☆12Feb 17, 2024Updated 2 years ago
- Implementation of regular and multiscale parametric t-SNE in pytorch☆27Sep 15, 2022Updated 3 years ago
- Downloads USPTO patents and finds molecules related to keyword queries☆70Dec 8, 2023Updated 2 years ago
- Large Language Model for Catalyst Property Prediction☆28Mar 8, 2024Updated 2 years ago
- metabCombiner R Package: Paired Untargeted Metabolomics Feature Matching & Data Concatenation☆13May 29, 2024Updated last year
- ☆15Jun 3, 2021Updated 4 years ago
- Text mining of chemical reactions☆113Nov 10, 2024Updated last year
- A Sequence Generation Model for Reaction Diagram Parsing☆108Sep 18, 2023Updated 2 years ago
- Computer-aided synthesis planning☆47Mar 6, 2026Updated 2 weeks ago
- The code for the video tutorial series on building a Transformer from scratch: https://www.youtube.com/watch?v=XR4VDnJzB8o☆19Apr 15, 2023Updated 2 years ago
- A Pipeline for LC-MS/MS Metabolomics Data Process and Analysis☆15Feb 27, 2026Updated 3 weeks ago
- Source code and documentation of a computer assisted synthesis planning (CASP) tool used for the analysis of reaction datasets.☆48Mar 2, 2021Updated 5 years ago
- ☆25May 29, 2025Updated 9 months ago
- ☆20Jul 12, 2023Updated 2 years ago
- This repository contains a reaction condition selector.☆14Mar 19, 2025Updated last year
- Notebook for standardization of actvity data, nonadditivity analysis and its evaluation.☆12Mar 16, 2023Updated 3 years ago
- ☆16Jul 20, 2022Updated 3 years ago
- C++ lossless and lossy mass spectrometry compression☆13Sep 16, 2021Updated 4 years ago
- Linked Chemical Information. LinChemIn is a Python toolkit that leverages the native connectivity of Chemical Reaction Data and provides …☆44May 13, 2025Updated 10 months ago
- A quantitative benchmark and analysis of molecular large language models.☆18Jun 3, 2025Updated 9 months ago
- CombiFF: automatized force-field optimization by the CSMS group at ETH Zürich☆18Sep 19, 2022Updated 3 years ago
- This repo contains ReactionDataExtractor v.2 - software toolkit for extraction of information from chemical reaction schemes☆30Oct 17, 2023Updated 2 years ago
- Interactive software to analyze and browse mass spectrometry data☆21Jul 3, 2025Updated 8 months ago
- ☆45May 12, 2020Updated 5 years ago
- Wrapper for RDKit's RunReactants to improve stereochemistry handling☆185Sep 18, 2023Updated 2 years ago
- ☆26Dec 4, 2019Updated 6 years ago
- Transformer-based model for chemical reactions☆94Jan 14, 2026Updated 2 months ago
- RNAPro is a state-of-the-art RNA 3D folding model developed in collaboration with the hosts and winners of the Stanford RNA 3D Folding Ka…☆71Jan 17, 2026Updated 2 months ago