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ChemoPy specifications


Unique identifier OMICS_12103
Name ChemoPy
Alternative name Chemoinformatics in python
Software type Package/Module
Interface Command line interface
Restrictions to use None
Operating system Unix/Linux, Windows
Programming languages Python
Computer skills Advanced
Stability Stable
Maintained Yes




No version available


  • person_outline Yi-Zeng Liang

Publication for Chemoinformatics in python

ChemoPy citations


PyBioMed: a python library for various molecular representations of chemicals, proteins and DNAs and their interactions

J Cheminform
PMCID: 5861255
PMID: 29556758
DOI: 10.1186/s13321-018-0270-2

[…] ing in genomes and other drug discovery processes []. In terms of molecular representation importance, some web servers and stand-alone programs, such as RDKit [], CDK [], rcdk, PaDEL [], Cinfony [], Chemopy [], ChemDes [], BioJava [], BioTriangle [], bioclipse [], propy [], PyDPI [], Biopython, repDNA [], CDK-Taverna [], protr/protrWeb [], ChemmineR [], and Rcpi [] have been established to calcul […]


Mordred: a molecular descriptor calculator

J Cheminform
PMCID: 5801138
PMID: 29411163
DOI: 10.1186/s13321-018-0258-y

[…] . Because BlueDesc can output the results in libSVM input file format, users can easily construct SVM models. However, BlueDesc can calculate only 174 descriptors, and it has no configurable options. ChemoPy, a free software environment that calculates both 2D and 3D descriptors, can calculate 1135 descriptors. ChemoPy is available as a Python package and is convenient for constructing models usin […]


Multi Target Screening and Experimental Validation of Natural Products from Selaginella Plants against Alzheimer's Disease

Front Pharmacol
PMCID: 5574911
PMID: 28890698
DOI: 10.3389/fphar.2017.00539
call_split See protocol

[…] l., ). RFs were trained using the RF library in the statistical computing environment, R. All the fingerprints were calculated by some tools developed by our group: ChemDes, BioTriangle webserver and ChemoPy package (Cao et al., ; Dong et al., , ). To improve the prediction ability of the SAR model, we assembled all fingerprint models to obtain the consensus models with average output. All the ass […]


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ChemoPy institution(s)
Research Center of Modernization of Traditional Chinese Medicines, Central South University, Changsha, China; School of Mathematics and Statistics, Central South University, Changsha, China; Key Laboratory of Combinatorial Biosynthesis and Drug Discovery (Wuhan University), Ministry of Education, Wuhan, China
ChemoPy funding source(s)
National Natural Science Foundation of China (21075138,21275164 and 11271374)

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