Comments (3)
I see! If it not being used, I'd just delete it (as a software engineer). It brings more confusion than value. You can always go back in version history if you're in that mood :)
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It's intentional, but I should probably enforce the rounding in code.
Cardinality usually has an integer value, e.g. single bonds, double, triple. Normally the variable itself would be declared as an int, except I've reluctantly decided on float to handle weird resonance cases where bonds are simultaneously single and double, as in benzene or carboxylates or nitrates. (This also allows bonds to be less than one, such as in hydrogen bonding.)
get_sum_cardinality() was intended to be used to determine how many bonds an atom already has, in order to know if it has room for more. Apparently, though, it's not being used anywhere.
from primarydock.
This is true!
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Related Issues (20)
- Break molecular interaction test out to separate entry in unit_test_express.
- TAAR test is failing in stable branch.
- Create internal contacts activation .cpp for TAARs.
- Add additional executables to running process check.
- Move all test data to the testdata folder.
- Group test arabinose fails in stable branch on some systems. HOT 2
- Cinnamaldehyde grouping is producing a strange result.
- Possible mechanism for OR51E2 activation by ionones. HOT 1
- Are the predictions just a random number generator? HOT 4
- Incorrect rotatable bonds in complex cyclic compounds.
- Increase memory robustness. HOT 4
- Possible mechanism for OR1A1 activation.
- Amino test is failing in stable branch. HOT 3
- Model PDBs do not match dock file contents.
- Ligand still pulling away from binding residues.
- Small performance opportunity in new Conjugation class.
- New Prediction Method for OR52 Receptors HOT 2
- Side chain clashes in docks. HOT 2
- Read all constants from a configuration file.
- Bond object reciprocity.
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