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ChemOffice.Com - CambridgeSoft

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To calculate properties for added structures:<br />

1. In a worksheet with calculated properties, add<br />

the structures for which you want to calculate<br />

properties.<br />

2. Click Calculate Now .<br />

The properties are calculated and added to the<br />

worksheet.<br />

Customizing<br />

Calculations<br />

You can use the ChemSAR/Excel Options dialog<br />

box to customize a calculation by changing the<br />

default settings.<br />

To change the defaults:<br />

1. From the <strong>ChemOffice</strong> menu point to ChemSAR,<br />

then choose Options; or click the Options icon<br />

.<br />

The ChemSAR/Excel Options dialog box<br />

appears.<br />

2. To populate any unfilled valences with<br />

hydrogen atoms, select Hydrogen Fill All Atoms.<br />

3. To customize the partial charge calculation,<br />

click Calculate Partial Charges using.<br />

d. Select a type of method from the drop-down<br />

list.<br />

e. To further customize the calculation, click<br />

Options and then select a Charge Method<br />

and Theory to use.<br />

f. Click Use Custom Settings.<br />

4. To customize the how the 3D geometry is<br />

optimized, select Optimize 3D Geometry using.<br />

g. Select a type of method from the drop-down<br />

list.<br />

h. To further customize the calculation, click<br />

Options and then select a Optimization<br />

Method, Theory, and RMS Gradient to use.<br />

i. Click Use Custom Settings.<br />

5. Do one of the following:<br />

To perform the calculation on … Click …<br />

a selected molecule<br />

the entire worksheet<br />

Calculating Statistical<br />

Properties<br />

ChemSAR/Excel allows you to calculate the<br />

following statistical properties:<br />

• Descriptive Statistics<br />

• Correlation matrix<br />

• Rune Plot<br />

Descriptive Statistics<br />

Now<br />

OK<br />

ChemSAR/Excel calculates the following statistics<br />

for every column in the data set:<br />

• Mean<br />

• Minimum<br />

• Maximum<br />

• Range<br />

• Count<br />

• Sum<br />

• Standard deviation<br />

• Median<br />

To perform the statistical calculations:<br />

<strong>ChemOffice</strong> 2005/Chem3D ChemSAR/Excel • 217<br />

Customizing Calculations

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