Added Topology Surface Charge SCI-1404 #69
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Contributor
Alex-AMC
commented
Oct 1, 2024
Alex-AMC
commented
- Added the ability to calculate the topology surface charge, which accounts for the node area % from the total surface. This better represents the available surface charge based on the atom position and steric hindrance.
Alex-AMC
requested review from
pmbulit,
siong-chin,
psacchi-ccdc and
ckingsbury-ccdc
pmbulit
approved these changes
Oct 1, 2024
psacchi-ccdc
reviewed
Oct 1, 2024
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pmbulit
approved these changes
Oct 3, 2024
| @@ -11,7 +11,7 @@ Charges are currently calculated using the Gasteiger charge model. Further devel | |||
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| Example Output: | |||
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| > **Note** - When comparing charges for non-CSD structures and structures from mol2 files the values might be different as the bonding might not be the same. When importing a mol2 file the bonding and charges may have to be calculated on the fly, whereas this information is assigned for CSD entries. | |||
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