Laboratoire-de-Chemoinformatique / RDToolView external linksLinks
Optimized version of the Reaction Decoder Tool (RDTool)
☆18Sep 17, 2020Updated 5 years ago
Alternatives and similar repositories for RDTool
Users that are interested in RDTool are comparing it to the libraries listed below
Sorting:
- Chemical reaction data cleaning☆31Apr 19, 2022Updated 3 years ago
- Reaction Decoder Tool (RDT) - Atom Atom Mapping Tool☆79Jan 11, 2022Updated 4 years ago
- CGRs, molecules and reactions manipulation☆51Oct 31, 2022Updated 3 years ago
- Platforms to predict reactivity for substitution reactions.☆21May 8, 2021Updated 4 years ago
- Hierarchical template correction for chemical reactions☆20Aug 9, 2024Updated last year
- An NLP-inspired chemical reaction fingerprint based on basic set arithmetic.☆80Jun 1, 2025Updated 8 months ago
- Learning retrosynthetic pathway design using simulated experience☆20May 19, 2019Updated 6 years ago
- Core code for the paper "A Generative Model For Electron Paths" (https://openreview.net/forum?id=r1x4BnCqKX).☆18Jun 13, 2019Updated 6 years ago
- A program for the conformational search in flexible acyclic molecules☆10Jul 12, 2022Updated 3 years ago
- Contains results and data from Augmented Transformer article☆39Jul 31, 2020Updated 5 years ago
- Data and analysis scripts for understanding molecular entropies, including conformer flexibility☆12Mar 29, 2021Updated 4 years ago
- A library for writing chemical and biological data management systems☆10Oct 24, 2019Updated 6 years ago
- Notebook for standardization of actvity data, nonadditivity analysis and its evaluation.☆12Mar 16, 2023Updated 2 years ago
- Name Reaction Ontology☆45Jan 26, 2026Updated 3 weeks ago
- Another Molecular String Representation☆10Updated this week
- Extraction of action sequences from experimental procedures☆43Oct 13, 2023Updated 2 years ago
- Open-source tool for synthons-based library design.☆85Jan 8, 2025Updated last year
- Wrapper for RDKit's RunReactants to improve stereochemistry handling☆184Sep 18, 2023Updated 2 years ago
- ☆13Aug 5, 2025Updated 6 months ago
- mirror of https://zhanglab.ccmb.med.umich.edu/EDTSurf/☆10Jun 20, 2023Updated 2 years ago
- Target prediction☆13May 8, 2020Updated 5 years ago
- ChemoPy: freely available python package for computational biology and chemoinformatics.☆13May 30, 2021Updated 4 years ago
- pains filter using rdktit☆10Mar 17, 2015Updated 10 years ago
- The core part of Atomic Charge Calculator II.☆29Dec 14, 2025Updated 2 months ago
- Create molecular hashes☆27Jul 18, 2019Updated 6 years ago
- ☆13Jul 13, 2019Updated 6 years ago
- An OpenSMILES compliant C++ SMILES/SMARTS parser☆15Jul 19, 2015Updated 10 years ago
- Command line tool providing BOSS generated OPLS-AA/CM1A(-LBCC) parameters for organic molecules and ligands.☆11Oct 5, 2017Updated 8 years ago
- A chemical Organic Synthesis Exploration Tool☆11Nov 19, 2018Updated 7 years ago
- Physico-chemical and biological property prediction for small molecules☆13May 3, 2022Updated 3 years ago
- Automated de novo design of drug-like molecular libraries based on deep learning multi-objective optimization☆13Apr 29, 2020Updated 5 years ago
- Convergence of multiple synthetic paradigms in a universally programable chemical synthesis machine☆12Feb 9, 2021Updated 5 years ago
- Integrating Deep Neural Networks and Symbolic Inference for Organic Reactivity Prediction☆13Jan 8, 2022Updated 4 years ago
- ☆45May 12, 2020Updated 5 years ago
- A generative model for molecular generation via multi-step chemical reactions☆14Jul 24, 2024Updated last year
- AstraZeneca add-ons to Orange.☆23Jun 15, 2020Updated 5 years ago
- Explain a SMARTS using SmartsView (K. Schomburg and M. Rarey)☆17Oct 4, 2021Updated 4 years ago
- PIDGINv4☆13Mar 15, 2022Updated 3 years ago
- A lightweight generic cheminformatics toolkit☆19Apr 14, 2016Updated 9 years ago