2006.09.30 : Added several kinds of descriptors

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2006.09.30 : Added several kinds of descriptors

September 30, 2006Change HistoryBy Young-Mook Kang, PhD

2006.09.30 : Added several kinds of descriptors

No. of rings from 3 to 7
No. of bond types
Addition P+ type having valence 4 of polar surface area
Estate sum of all, heavy, hetero, Max. and Min Estate value, distance between Max and Min Estate values
Fraction of VSA Hbond acceptor, donor, (+) and (-) chargable groups

About the author

Young-Mook Kang, PhD

I have great experience with multiple computer languages, including C++, Java, Python, etc. since I began to study on Assembly, Basic and C languages in 1988. Additionally, I have a Master degree of computational chemistry, a Ph.D. degree in computational biology and over 16 years of experience working as a scientific software programmer in Bioinformatics and Cheminformatics.

2007.07.20 : fixed bug : MPEOE charge
July 20, 2007

2006.10.27 : modifed druglikeness calculation
October 27, 2006

2006.07.20 : Added Maximum partial charge of several elements
July 20, 2006

2006.07.13 : Fixed bug of reactive functiona groups
July 13, 2006

2006.07.10 : Fixed bug of Xu descriptors and added reactive functional groups
July 10, 2006

2006.03.08 : Added two kinds of toxicity models and changed 2D structure drawer
March 8, 2006

2006.09.30 : Added several kinds of descriptors

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