RDkit Cheminformatics 2025.3

RDkit Cheminformatics 2025.3

RDKit is an open source and specialized software for computational chemistry and chemistry informatics. This software is used to work with chemical structures, analysis and analysis, properties and perform various chemical calculations on molecules. It has an application programming interface (API for Python, Java, C++, C#, and C#).

Some of the capabilities and features of the RDKit software:

1 Drawing and displaying the structure of molecules
Reading and saving structures from common formats such as SDF, MOL, SMILES II
.2D and 3D drawing of molecular structures

2 Analysis of molecular properties
. Calculation of physicochemical properties (Log number of hydrogen bond donor and acceptor hydrogen bonds, etc.). Calculation of molecular descriptors for QSAR/QSPR modeling

3 Management and search of chemical databases
. Search by structure or substructure
. Compare the similarity of molecules using molecular fingerprints

4 Edit and manipulate structures
Add or remove atoms and functional groups
Generate tautomers and isomers
Structure refinement and geometry optimization