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To calculate properties for added structures:
1. In a worksheet with calculated properties, add
the structures for which you want to calculate
properties.
2. Click Calculate Now
.
The properties are calculated and added to the
worksheet.
Customizing
Calculations
You can use the ChemSAR/Excel Options dialog
box to customize a calculation by changing the
default settings.
To change the defaults:
1. From the ChemOffice menu point to ChemSAR,
then choose Options; or click the Options icon
.
The ChemSAR/Excel Options dialog box
appears.
g. Select a type of method from the drop-down
list.
h. To further customize the calculation, click
Options and then select a Optimization
Method, Theory, and RMS Gradient to use.
i. Click Use Custom Settings.
5. Do one of the following:
To perform the calculation on … Click …
a selected molecule
Now
the entire worksheet
OK
Calculating Statistical
Properties
ChemSAR/Excel allows you to calculate the
following statistical properties:
• Descriptive Statistics
• Correlation matrix
• Rune Plot
Descriptive Statistics
2. To populate any unfilled valences with
hydrogen atoms, select Hydrogen Fill All Atoms.
3. To customize the partial charge calculation,
click Calculate Partial Charges using.
d. Select a type of method from the drop-down
list.
e. To further customize the calculation, click
Options and then select a Charge Method
and Theory to use.
f. Click Use Custom Settings.
4. To customize the how the 3D geometry is
optimized, select Optimize 3D Geometry using.
ChemOffice 2005/Chem3D
ChemSAR/Excel calculates the following statistics
for every column in the data set:
• Mean
• Minimum
• Maximum
• Range
• Count
• Sum
• Standard deviation
• Median
To perform the statistical calculations:
ChemSAR/Excel
Customizing Calculations
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