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ReliaSolve / Molprobity2

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Report incorrect DT C7 radius to CCTBX #151

Closed russell-taylor closed 3 years ago

russell-taylor commented 3 years ago

One case that came up during the study of Probe vs. CCTBX was the radius of the C7 atom in DT. The Richardsons think that it should not be 1.75, it should be 1.70; it is not Aromatic, though part of the ring -- it is the Methyl Carbon on the Thymine. C2 and C4-C6 are Aromatic.

This is tagged as 1.75 in CCTBX currently.

russell-taylor commented 3 years ago

They asked for example code to reproduce this issue so they will know where to fix it. Putting together a small script to do that.

russell-taylor commented 3 years ago

Aha -- the problem is that C7 is not recognized as a DT atom so my matching program remaps it to C2 which has an incorrect radius.

russell-taylor commented 3 years ago

Asked Nigel whether the missing C7 is going to be added during his current planned set of updates or whether it is a new change to be tracked.

russell-taylor commented 3 years ago

Just to be annoying, the old/new name is C5M/C7. It will be part of the revision.