A collection of cheminformatics and machine-learning software written in C++ and Python.
NOTE: the RDKit source code and downloads are now in github: https://github.com/rdkit/rdkit
The core algorithms and data structures are written in C++. Wrappers are provided to use the toolkit from either Python or Java.
Additionally, the RDKit distribution includes a PostgreSQL-based cartridge that allows molecules to be stored in relational database and retrieved via substructure and similarity searches.
License
BSD LicenseFollow RDKit
You Might Also Like
ConnectWise SIEM (formerly Perch) offers threat detection and response backed by an in-house Security Operations Center (SOC). Defend against business email compromise, account takeovers, and see beyond your network traffic. Our team of threat analysts does all the tedium for you, eliminating the noise and sending only identified and verified treats to action on. Built with multi-tenancy, ConnectWise SIEM helps you keep clients safe with the best threat intel on the market.
Rate This Project
Login To Rate This Project
User Reviews
-
Nice work ! Great project.
-
The code is nicely architected.