MolecularAI / reaction_utilsLinks
Utilities for working with datasets of chemical reactions, reaction templates and template extraction.
☆83Updated 2 weeks ago
Alternatives and similar repositories for reaction_utils
Users that are interested in reaction_utils are comparing it to the libraries listed below
Sorting:
- Python-based GUI to collect Feedback of Chemist in Molecules☆53Updated last year
- Simple Python interface to OPSIN: Open Parser for Systematic IUPAC nomenclature☆69Updated 11 months ago
- The Chemical Data Processing Toolkit☆106Updated last week
- Cheminformatics tool that extends the decomposition of molecules into Bemis-Murcko frameworks.☆52Updated 9 months ago
- An NLP-inspired chemical reaction fingerprint based on basic set arithmetic.☆75Updated 6 months ago
- ☆77Updated 2 years ago
- Library for processing molecules and reactions in python way☆46Updated last week
- Open-source tool for synthons-based library design.☆83Updated 11 months ago
- Analyzing chemical databases and predicting reaction conditions with cheminformatics☆43Updated 5 months ago
- Module containing scripts to perform multiple comparison simultaneously and getting the exact same value as the average pairwise comparis…☆59Updated last month
- A graph-based workflow manager for computational chemistry pipelines☆68Updated 8 months ago
- An (unofficial) Python3 module to query the SmallWorld chemical space search server (https://sw.docking.org/search.html)☆45Updated last year
- A tool for creating Quantitative Structure Property/Activity Relationship (QSPR/QSAR) models.☆82Updated 2 months ago
- BitBIRCH clustering algorithm☆115Updated 2 months ago
- Retrosynthetic Accessibility (RA) score learned from computer aided synthesis planning☆91Updated 4 years ago
- ☆52Updated 3 months ago
- CGRs, molecules and reactions manipulation☆50Updated 3 years ago
- Converts clipboard content to smiles and much more☆64Updated last year
- Visualize atom and non-atom attributions and SMILES strings☆50Updated 2 years ago
- Matcher is a tool for understanding how chemical structure optimization problems have been solved. Matcher enables deep control over sear…☆66Updated last year
- Materials from the 2023 RDKit UGM☆34Updated last year
- Mordred port in cpp☆50Updated 9 months ago
- ☆60Updated 5 months ago
- A Benchmarking Platform for Realistic And Practical Inverse Molecular Design☆77Updated 7 months ago
- Fast calculation of hydrogen-bond strengths and free energy of hydration of small molecules.☆91Updated 2 weeks ago
- The official repository of Uni-pKa☆89Updated 8 months ago
- An Open-Source Molecular Builder and Free Energy Preparation Workflow☆133Updated last month
- This set of essential and valuable microservices is designed to be accessed via API calls to support cheminformatics.☆61Updated 3 weeks ago
- lwreg is a lightweight registration system for chemical registration and data storage.☆81Updated last month
- ☆91Updated last year