2007.07.20 : fixed bug : MPEOE charge
2007.07.20 : fixed bug : MPEOE charge
- We fixed atomic types for MPEOE charges.
2006.10.27 : modifed druglikeness calculation
2006.10.27 : modifed druglikeness calculation
- if AlogP98 atomic types is missing, this case will use SKlogD for drug-like rules calculation.
2006.09.30 : Added several kinds of descriptors
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…
2006.07.20 : Added Maximum partial charge of several elements
2006.07.20 : Added Maximum partial charge of several elements
2006.07.13 : Fixed bug of reactive functiona groups
2006.07.13 : Fixed bug of reactive functiona groups
- ring correction
- perception of imine michael acceotors
- log chain(C8), aliphatic ester, ketone, beta-hetero substitued carbonyl imine, thiol
2006.07.10 : Fixed bug of Xu descriptors and added reactive functional groups
2006.07.10 : Fixed bug of Xu descriptors and added reactive functional groups
2006.03.08 : Added two kinds of toxicity models and changed 2D structure drawer
2006.03.08 : Added two kinds of toxicity models and changed 2D structure drawer
- Ames test
- rodent carcinogenicity
- ACDLabs ChemSketch -> BMD DBdrawX ActiveX program
2006.02.02 : Fixed bug on calculation of hydrogen number
2006.02.02 : Fixed bug on calculation of hydrogen number
Element : Al, Ga, In, Tl, Cl, Br, I
2006.01.05 : Fixed bug of autocorrelation geary descriptor
2006.01.05 : Fixed bug of autocorrelation geary descriptor
2006.01.04 : Fixed bug of misclassified functional group
2006.01.04 : Fixed bug of misclassified functional group
amine, ether, cyano, oxime and ketene