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
Other Useful Business Software
CentOS Linux is experiencing End of Life on June 30th, leading to potential gaps in security. With Red Hat Enterprise Linux on Azure, IT Teams can seamlessly migrate mission-critical CentOS Linux workloads knowing they don’t have to compromise on security, scalability, reliability, and simplifying cloud management. Securely accelerate innovation and unlock a competitive edge with enterprise-grade modern cloud infrastructure.
Rate This Project
Login To Rate This Project
User Reviews
-
Nice work ! Great project.
-
The code is nicely architected.