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RDKit Q1 2015.03.1

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RDKit - An open source cheminformatics toolkit for performing computational chemistry and putting together predictive modeling tasks

RDKit is a complex and advanced toolkit for chemistry students and professionals that comes equipped with a wide variety of different tools and utilities for cheminformatics and machine learning operations. It comes equipped with support for a variety of input and output methods, has a molecular description library included, and can be used to work with both two and three dimensional operations.

The application was definitely build with more advanced users in mind and since it’s open source, it can be tailored to suit your individual needs with a little bit of tweaking if you happen to know what you’re doing. It can also be used cross-platform if need be as long as you have all the prerequisites installed.


- Can be used to work with two as well as three dimensional operations.
- Designed with more advanced users in mind.
- Functions as a script description generation instrument for machine learning tasks.
- A molecular database cartridge that’s created for PostgreSQL.
- Comes equipped with cheminformatics nodes for KNIME.
- Equipped with support for a wide variety of different input and output formats (SMILES/SMARTS, SDF, TDT, SLN, Corina Mol2, PDB, etc.).
- Substructure searching.
- Canonical SMILES.
- Chemical reactions.
- Molecular serialization.
- Chirality supports.
- Chemical transformations.
- Provides you with a molecular description library, equipped with topological, compositional, and electrotopological states.
- Feature map vectors.
- Is able to easily handle clustering and information theory.


- Python.
- Numpty.
- PIL.

RDKit Details

  • License:
  • Latest Version:
    Q1 2015.03.1
  • Platform:
  • Updated:
    Jun 10, 2015
  • Publisher:
  • File size:
    3.1 Mb
  • Category:
  • User Rating:
    0 / 5 (0 votes)
  • Editors' Review:
    Not yet reviewed
  • Downloads:

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