qaison / chemdes

An integrated web-based platform for molecular descriptor and fingerprint computation

ChemDes

An integrated web-based platform for molecular descriptor and fingerprint computation.
It is now avaliable at: http://www.scbdd.com/chemdes

Introduction

ChemDes is a free web-based platform for the calculation of molecular descriptors and fingerprints, which provides more than 3,679 molecular descriptors that are divided into 61 logical blocks.In addition, it provides 59 types of molecular fingerprint systems for drug molecules, including topological fingerprints, electro-topological state (E-state) fingerprints, MACCS keys, FP4 keys, atom pairs fingerprints, topological torsion fingerprints and Morgan/circular fingerprints, et al.

Features

• ChemDes is freely available to the public and requires no programming skills.
• ChemDes has integrated various molecular descriptors and fingerprints from the toolkits written in different programming languages (C++, Python and Java...).
• ChemDes integrates MOPAC software and incorporates three useful tools (ChemCONV, ChemMOP and ChemFPS).
• ChemDes possesses advantages of cross-platform and interoperability. Users can access this platform via almost all the operation system types (Microsoft windows, Linux, Mac OS, Android) and client types (PC clients, mobile clients); The calculating results and input/output files from ChemDes can be directly used in other calculations or studies.

Functionalities

Molecular descriptors

ChemDes allows users to compute 3679 molecular descriptors from several open source packages (for details see Molecular descriptors library).

• Chemopy Descriptors (1135)
• CDK Descriptors (275)
• RDKit Descriptors (196)
• Pybel Descriptors (24)
• BlueDesc Descriptors (174)
• PaDEL Descriptors (1875)

Molecular fingerprints

ChemDes allows users to compute 59 types of molecular fingerprints (for details see Molecular fingerprints library).

• Molecular Fingerprints (59)

Useful tools

• ChemCONV: Molecular format CONVersion of Chemicals.
• ChemMOP: Molecular optimization of Chemicals based on MOPAC.
• ChemFPS: Molecular Similarity of Chemicals based on FingerPrints.