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royallgroup / TCC

The Topological Cluster Classification algorithm
https://royallgroup.github.io/TCC/
GNU General Public License v3.0
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11C not correctly detected #19

Closed merrygoat closed 6 years ago

merrygoat commented 6 years ago

The 11C detection algorithm does not check for bonds between the two pairs of non-common bonded particles in the 7A rings (labelled rd1, rd2, rd3 and rd4 in the methods paper). This allows detection of 11Cs with unbonded pairs. This is not a new issue, it has been present in the code for some years.

Enforcing this bond condition will decrease the number of detected 11C clusters.

merrygoat commented 6 years ago

This is addressed in d6ef424cd722528fcd03df3568e5890d8645aed9. This decreases detected 11C clusters by somewhere in the region of 10%.,