rvianello / chemicaliteLinks
An SQLite extension for chemoinformatics applications.
☆59Updated 6 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 3 months ago
- chemalot: a command-line cheminformatics open-source package☆38Updated 2 years ago
- RDKit Tools for the IPython Notebook☆46Updated 6 years ago
- lwreg is a lightweight registration system for chemical registration and data storage.☆77Updated 2 months ago
- Materials from the (virtual) 2020 RDKit UGM☆52Updated 4 years ago
- Open-source tool for synthons-based library design.☆82Updated 8 months ago
- Implementation of Lilly Medchem Rules - J Med Chem 2012☆92Updated 6 months ago
- Module containing scripts to perform multiple comparison simultaneously and getting the exact same value as the average pairwise comparis…☆52Updated 3 months ago
- ☆55Updated this week
- Fast calculation of hydrogen-bond strengths and free energy of hydration of small molecules.☆84Updated last week
- Materials from the 2023 RDKit UGM☆34Updated last year
- Chemical Structure Handling for Pandas DataFrames☆33Updated 2 years ago
- Scripts for assisting in modeling quantitative structure activity relationships from 2D chemical data☆61Updated 3 years ago
- A collection of cheminformatics scripts that use rdkit☆69Updated 3 years ago
- PyRod - Tracing water molecules in molecular dynamics simulations☆50Updated 4 years ago
- Create molecular hashes☆27Updated 6 years ago
- Enumerate conformational, protomeric, and pH-related microstates for docking with AutoDock☆34Updated 2 months ago
- ☆95Updated 7 months ago
- Utilities for working with datasets of chemical reactions, reaction templates and template extraction.☆78Updated 2 months ago
- Materials from the 2022 UGM☆45Updated 2 years ago
- An (unofficial) Python3 module to query the SmallWorld chemical space search server (https://sw.docking.org/search.html)☆42Updated last year
- A knowledge-based method for determining small molecule binding "hotspots".☆37Updated last year
- toolkit for prediction pKa values of small molecules via graph convolutional networks☆64Updated 2 years ago
- Toolkit for free-energy calculation setup/analysis and biomolecular structure handling☆65Updated 4 years ago
- An open library to work with pharmacophores.☆45Updated 2 years ago
- ☆64Updated 4 years ago
- A repo for analysis of ensembles of protein-ligand complexes☆30Updated 7 months ago
- ☆91Updated 3 years ago
- Updated version of Silicos-it's shape-based alignment tool☆43Updated last year
- Containerised components for cheminformatics and computational chemistry☆36Updated 2 years ago