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ReliaSolve / Molprobity2

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In probe.c, a hydrogen can bond to the face of an Aromatic ring #104

Open russell-taylor opened 3 years ago

russell-taylor commented 3 years ago

HB2aromFace controls whether this happens or not.

We'll want to preserve this function in the CCTBX implementation and presumably enable it in Reduce as well.

russell-taylor commented 3 years ago

The paper mentions that S is taken as a potential H-bond acceptor.

russell-taylor commented 3 years ago

From Jane: There has long been an implemented check for aromatic rings as H-bond acceptors, but it only uses distance of the donor from any one of the ring non-H atoms. We have long known we should do better, so there are comments about wanting to check whether the donor is really OVER the ring and pointing down. We consider that a bug, and would like to implement a better version.

russell-taylor commented 3 years ago

For aromatic rings, you would actually like to make the ring an acceptor, not an individual atom. Maybe make aromatic carbons all acceptors and add another test for the dots bonding to it.

CCTBX will need to treat them as acceptors and use its version

russell-taylor commented 3 years ago

@todo: When we have a cylinder or other better accepter approach that avoids the edges, add the Histidine ring back as an acceptor.