rvianello / chemicaliteLinks
An SQLite extension for chemoinformatics applications.
☆59Updated 5 months ago
Alternatives and similar repositories for chemicalite
Users that are interested in chemicalite are comparing it to the libraries listed below
Sorting:
- A Docker-based, cloudable platform for the development of chemoinformatics-centric web applications and microservices.☆45Updated 2 months ago
- RDKit Tools for the IPython Notebook☆46Updated 6 years ago
- Materials from the (virtual) 2020 RDKit UGM☆52Updated 4 years ago
- chemalot: a command-line cheminformatics open-source package☆38Updated 2 years ago
- Materials from the (virtual) 2021 RDKit UGM☆38Updated 3 years ago
- Scripts for assisting in modeling quantitative structure activity relationships from 2D chemical data☆62Updated 3 years ago
- Create molecular hashes☆27Updated 6 years ago
- PyRod - Tracing water molecules in molecular dynamics simulations☆47Updated 4 years ago
- Kinase-focused fragment library☆65Updated last month
- Materials from the 2023 RDKit UGM☆34Updated last year
- Open-source tool for synthons-based library design.☆81Updated 7 months ago
- A knowledge-based method for determining small molecule binding "hotspots".☆37Updated last year
- Implementation of Lilly Medchem Rules - J Med Chem 2012☆90Updated 4 months ago
- ☆93Updated 5 months ago
- Chemical Structure Handling for Pandas DataFrames☆33Updated 2 years ago
- An open set of tools for automating tasks relating to small molecules☆67Updated 3 years ago
- Updated version of Silicos-it's shape-based alignment tool☆43Updated last year
- Materials from the 2016 RDKit UGM☆40Updated 8 years ago
- CGRs, molecules and reactions manipulation☆48Updated 2 years ago
- Module containing scripts to perform multiple comparison simultaneously and getting the exact same value as the average pairwise comparis…☆44Updated last month
- An open library to work with pharmacophores.☆45Updated 2 years ago
- ☆76Updated 2 years ago
- Biobb (BioExcel building blocks) packages are Python building blocks that create new layer of compatibility and interoperability over pop…☆59Updated this week
- ☆55Updated 5 months ago
- A python module for flexible Poisson-Boltzmann based pKa calculations with proton tautomerism☆61Updated last year
- Toolkit for free-energy calculation setup/analysis and biomolecular structure handling☆64Updated 4 years ago
- rdKit basics (provided jupyter notebooks are custom curated and will help the users to start working on rdKit)☆32Updated 2 years ago
- Free and open-source application (command line and GUI) providing QSAR models predictions as well as applicability domain and accuracy as…☆105Updated last month
- Matcher is a tool for understanding how chemical structure optimization problems have been solved. Matcher enables deep control over sear…☆61Updated last year
- lwreg is a lightweight registration system for chemical registration and data storage.☆76Updated last month