chython / chythonLinks
Library for processing molecules and reactions in python way
☆44Updated 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.☆78Updated 2 months ago
- An NLP-inspired chemical reaction fingerprint based on basic set arithmetic.☆70Updated 3 months ago
- Python-based GUI to collect Feedback of Chemist in Molecules☆52Updated 11 months ago
- Cheminformatics tool that extends the decomposition of molecules into Bemis-Murcko frameworks.☆52Updated 6 months ago
- Mordred port in cpp☆50Updated 6 months ago
- Converts clipboard content to smiles and much more☆62Updated last year
- Analyzing chemical databases and predicting reaction conditions with cheminformatics☆43Updated last month
- CGRs, molecules and reactions manipulation☆48Updated 2 years ago
- A tool for creating Quantitative Structure Property/Activity Relationship (QSPR/QSAR) models.☆72Updated 5 months ago
- Module containing scripts to perform multiple comparison simultaneously and getting the exact same value as the average pairwise comparis…☆46Updated 3 months ago
- ☆76Updated 2 years ago
- An (unofficial) Python3 module to query the SmallWorld chemical space search server (https://sw.docking.org/search.html)☆42Updated last year
- The official repository of Uni-pKa☆72Updated 5 months ago
- ☆85Updated last year
- Open-source tool for synthons-based library design.☆82Updated 8 months ago
- Simple Python interface to OPSIN: Open Parser for Systematic IUPAC nomenclature☆62Updated 8 months ago
- Fast calculation of hydrogen-bond strengths and free energy of hydration of small molecules.☆84Updated this week
- Materials from the 2023 RDKit UGM☆34Updated last year
- Thompson Sampling☆75Updated 4 months ago
- Adds or removes hydrogen atoms to achieve the appropriate molecular protonation state for a user-specified pH range☆43Updated last month
- Reagent prediction with Molecular Transformer. Improvement of data for reaction product prediction in a self-supervised fashion.☆27Updated 10 months ago
- Dynamic pharmacophore modeling of molecular interactions☆35Updated last year
- Molecular Library Toolbox☆59Updated 3 weeks ago
- Retrosynthetic Accessibility (RA) score learned from computer aided synthesis planning☆89Updated 4 years ago
- Synthetic Bayesian Classification☆46Updated 4 years ago
- Matcher is a tool for understanding how chemical structure optimization problems have been solved. Matcher enables deep control over sear…☆62Updated last year
- BitBIRCH clustering algorithm☆92Updated last month
- Machine Learning model for molecular micro-pKa prediction☆42Updated 11 months ago
- SMARTS sanitization☆30Updated 3 months ago
- Toolkit for open antiviral drug discovery by the ASAP Discovery Consortium☆42Updated this week