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Splitting a large molecule into two elementary building blocks
Add a methyl and a hydroxyl capping groups to create an ether and a carboxylic acid groups
PART 1
PART 2
Apply an inter-molecular charge constraint = 0 between the two capping groups
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PART 1
PART 2
Generate two molecular fragments, which are combined to create the large molecule
Splitting a large molecule at an ester linkage
Elementary building block 1
Molecular fragment 1
Molecular fragment 2
Elementary building block 2
Building the large molecule from the molecular fragments is done in PyRED
PART 1
PART 2
→ if the large molecule contains an ester linkage
BKChem
<b>Splitting a large molecule into two elementary building blocks</b>
Add a methyl and a hydroxyl capping groups to create an ether and a carboxylic acid groups
PART 1
PART 2
Apply an inter-moleculear charge constraint = 0 between the two capping groups
PART 1
PART 2
Generate two molecular fragments, which are combined to create the large molecule
Splitting a large molecule at an ester linkage
<b>Elementary building block 1</b>
<b>Molecular fragment 1</b>
<b>Molecular fragment 2</b>
<b>Elementary building block 2</b>
<b>Building the large molecule from the molecular fragments is done in PyRED</b>
PART 1
PART 2
<b>→ if the large molecule contains an ester linkage</b>