MyGit

v2.6-beta2

kmansouri/OPERA

版本发布时间: 2020-05-20 06:34:29

kmansouri/OPERA最新发布版本:v2.9.1(2022-09-02 00:24:19)

OPERA v2.6-beta2

Installer files to choose from:

(See the install and quick run guide pdf file in the zip file)

Updates:

v2.6

v2.5

v2.4

v2.3

v2.2

v2.1

v2.0

v1.5

v1.0

Tool requirements:

Limitations of the current version:

Models:

*  Latest version OPERA v2.5:

      + Molecular descriptors:  
- PaDEL (2.21) (https://doi.org/10.1002/jcc.21707 )
- CDK (2.0) (https://doi.org/10.1186/s13321-017-0220-4)


      + New models (since v2.0):


- FuB: Plasma fraction unbound (human)

- Clint: hepatic intrinsic clearance (human)

- pKa: acid dissociation constant

- LogD: Octanol-water distribution constant. LogD is equivalent to logP for non-ionisable compounds.

- CERAPP: Collaborative Estrogen Receptor Activity Prediction Project. Binding, Agonist and Antagonist Estrogen Receptor activity (https://ehp.niehs.nih.gov/15-10267/)

- CoMPARA: Collaborative Modeling Project for Androgen Receptor Activity. Binding, Agonist and Antagonist Androgen Receptor activity (https://doi.org/10.13140/RG.2.2.19612.80009, https://doi.org/10.13140/RG.2.2.21850.03520)

- CATMoS: Collaborative Acute Toxicity Modeling Suite. Very-Toxic, Non-Toxic, EPA categories, GHS categories, LD50 (Log mg/kg) (https://doi.org/10.1016/j.comtox.2018.08.002)

- Structural Properties: MolWeight, nbAtoms, nbHeavyAtoms, nbC, nbO, nbN, nbAromAtom, nbRing, nbHeteroRing, Sp3Sp2HybRatio, nbRotBd, nbHBdAcc, ndHBdDon, nbLipinskiFailures, TopoPolSurfAir, MolarRefract, CombDipolPolarizability.


      + Previous models (since v1.5):


- OH (LogOH) in cm3/molecule-sec: The OH rate constant for the atmospheric, gas-phase reaction between photochemically produced hydroxyl radicals and organic chemicals.

- BCF (Log): Fish bioconcentration factor

- Biodeg (LogHalfLife) in days: biodegradation half-life for compounds containing only carbon and hydrogen (i.e. hydrocarbons). 

- Ready_biodeg (classification: 0/1): Ready biodegradability of organic chemicals. 

- BP in deg C: Boiling Point at 760 mm Hg

- HL (LogHL) in atm-m3/mole: The Henry’s Law constant (air/water partition coefficient) at 25C

- Km (Log KmHL) half-lives in days: The whole body primary biotransformation rate constant for organic chemicals in fish. 

- KOA (Log): The octanol/air partition coefficient.

- LogP (Log): Octanol-water partition coefficient, log KOW, of chemicals.

- MP in deg C: Melting Point

- Koc (Log) in L/Kg: the soil adsorption coefficient of organic compounds.  The ratio of the amount of chemical adsorbed per unit weight of organic carbon in the soil or sediment to the concentration of the chemical in solution at equilibrium.

- VP (Log) in mmHg: Vapor Pressure experimental values between 15 and 30 deg C (majority at 25-20C)

- WS (Log) in Molar moles/L: Water solubility at 25C. 

- RT in minutes: HPLC retention time.

相关地址:原始地址 下载(tar) 下载(zip)

1、 libOPERA2.6_C.tar.gz 266.64MB

2、 libOPERA2.6_CPP.tar.gz 451.14MB

3、 libOPERA2.6_Java.tar.gz 266.64MB

4、 libOPERA2.6_Py.tar.gz 266.54MB

5、 OPERA2.6_CL.tar.gz 1.01GB

6、 OPERA2.6_CL_mcr.tar.gz 1.95GB

7、 OPERA2.6_CL_mcr_win.zip 1.86GB

8、 OPERA2.6_CL_Par.tar.gz 1.05GB

9、 OPERA2.6_CL_Par_win.zip 1.07GB

10、 OPERA2.6_CL_win.zip 1.03GB

11、 OPERA2.6_UI.tar.gz 1.01GB

12、 OPERA2.6_UI_mcr.tar.gz 1.95GB

13、 OPERA2.6_UI_mcr_win.zip 1.86GB

14、 OPERA2.6_UI_win.zip 1.03GB

查看:2020-05-20发行的版本