. Author manuscript; available in PMC: 2011 Jul 26.

Published in final edited form as: J Chem Inf Model. 2010 Jul 26;50(7):1189–1204. doi: 10.1021/ci100176x

Table 1.

Summary of major procedures and corresponding relevant software for every step of the data curation process. We invite all interested scientists to enrich this table by adding their preferred procedures and relevant software to the open document available at our web site, http://mml.unc.edu.

Procedures	Software	Availability
Inorganics Removal	ChemAxon/Standardizer OpenEye/Filter	Free for Academia³¹ Free for Academia⁶⁷
Inorganics Removal
Structure Normalization (fragment removal, structural curation, salt neutralization)	ChemAxon/Standardizer OpenBabel Molecular Networks/ CHECK,TAUTOMER	Free for Academia³¹ Free³⁸ Commercial⁶⁸

Duplicate Removal	ISIDA/Duplicates HiT QSAR CCG/MOE	Free for Academia⁴⁰ Free for Academia⁴² Commercial³⁴
Duplicate Removal
SDF management/viewer File format converter	ISIDA/EdiSDF Hyleos/ChemFileBrowser OpenBabel ChemAxon/MarwinView CambridgeSoft/ChemOffice Schrödinger/Canvas ACD/ChemFolder Symix Cheminformatics CCG/MOE Accelrys/Accord Tripos/Benchware Pantheon	Free⁴⁰ Free⁶⁹ Free³⁸ Free for Academia³¹ Commercial⁷⁰ Commercial⁷¹ Commercial³⁹ Commercial⁷² Commercial³⁴ Commercial⁷³ Commercial³⁷
SDF management/viewer File format converter