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An integrated web-based platform for molecular descriptor and fingerprint computation. ChemDes 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 fingerprints, MACCS keys, FP4 keys, atom pairs fingerprints, topological torsion fingerprints and Morgan/circular fingerprints.

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2 user reviews

2 user reviews

changfulu's avatar image


A good platform that can be used to calculate different types of molecular descriptors and fingerprints. So far it is the most comprehensive tool.

Zhijiang Yao's avatar image Zhijiang Yao's country flag

Zhijiang Yao

It's a useful web server.

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ChemDes classification

ChemDes specifications

Web user interface
Programming languages:
Java, Javascript, Python
Restrictions to use:
Computer skills:

ChemDes distribution


ChemDes support


  • Wen Bin Zeng <>


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School of Pharmaceutical Sciences, Central South University, Changsha, China; Department of Biostatistics, School of Public Health, University of Texas Health Science Center at Houston, Houston, USA; Xiangya Hospital, Central South University, Changsha, China; College of Chemistry and Chemical Engineering, Central South University, Changsha, China; Institute of Advancing Translational Medicine in Bone & Joint Diseases, School of Chinese Medicine, Hong Kong Baptist University, Kowloon Tong, Hong Kong People's China

Funding source(s)

This work is financially supported by grants from the Project of Innovationdriven Plan in Central South University, the National Natural Science Founda tion of China (Grants No. 81402853), and the Postdoctoral Science Foundation of Central South University, the Chinese Postdoctoral Science Foundation (2014T70794, 2014M562142).

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