chython / chythonLinks
Library for processing molecules and reactions in python way
☆45Updated last week
Alternatives and similar repositories for chython
Users that are interested in chython are comparing it to the libraries listed below
Sorting:
- Utilities for working with datasets of chemical reactions, reaction templates and template extraction.☆82Updated 4 months ago
- Cheminformatics tool that extends the decomposition of molecules into Bemis-Murcko frameworks.☆52Updated 8 months ago
- An NLP-inspired chemical reaction fingerprint based on basic set arithmetic.☆74Updated 6 months ago
- An (unofficial) Python3 module to query the SmallWorld chemical space search server (https://sw.docking.org/search.html)☆45Updated last year
- Python-based GUI to collect Feedback of Chemist in Molecules☆53Updated last year
- Module containing scripts to perform multiple comparison simultaneously and getting the exact same value as the average pairwise comparis…☆59Updated 3 weeks ago
- Analyzing chemical databases and predicting reaction conditions with cheminformatics☆43Updated 4 months ago
- ☆77Updated 2 years ago
- The official repository of Uni-pKa☆86Updated 8 months ago
- Converts clipboard content to smiles and much more☆64Updated last year
- Matcher is a tool for understanding how chemical structure optimization problems have been solved. Matcher enables deep control over sear…☆64Updated last year
- BitBIRCH clustering algorithm☆115Updated last month
- Mordred port in cpp☆50Updated 9 months ago
- Reagent prediction with Molecular Transformer. Improvement of data for reaction product prediction in a self-supervised fashion.☆28Updated last year
- Open-source tool for synthons-based library design.☆83Updated 11 months ago
- Retrosynthetic Accessibility (RA) score learned from computer aided synthesis planning☆90Updated 4 years ago
- Toolkit for open antiviral drug discovery by the ASAP Discovery Consortium☆45Updated 2 months ago
- CGRs, molecules and reactions manipulation☆50Updated 3 years ago
- Adds or removes hydrogen atoms to achieve the appropriate molecular protonation state for a user-specified pH range☆52Updated 3 months ago
- Materials from the 2023 RDKit UGM☆34Updated last year
- Fast calculation of hydrogen-bond strengths and free energy of hydration of small molecules.☆91Updated this week
- ☆60Updated 5 months ago
- ☆51Updated 2 months ago
- ☆91Updated last year
- SMARTS sanitization☆32Updated 6 months ago
- Simple Python interface to OPSIN: Open Parser for Systematic IUPAC nomenclature☆69Updated 11 months ago
- Molecular Library Toolbox☆62Updated 2 months ago
- Thompson Sampling☆78Updated 7 months ago
- A tool for creating Quantitative Structure Property/Activity Relationship (QSPR/QSAR) models.☆80Updated last month
- A graph-based workflow manager for computational chemistry pipelines☆68Updated 8 months ago