PDB + CCTBX/SuiteName avoiding Dangle

ReliaSolve / Molprobity2

0 stars 0 forks source link

PDB + CCTBX/SuiteName avoiding Dangle #141

Closed russell-taylor closed 3 years ago

russell-taylor commented 3 years ago

Consider replacing the whole dangle/suitename workflow inside the PDB, not just the SuiteName part.

Find out how the PDB folks are are doing it now and propose a drop-in replacement.

See how MolProbity does it, it is probably similar.
Should use Ken's new approach that can compute dihedral angles without having to build restraints.

russell-taylor commented 3 years ago

Christopher pointed out that dangle and mp_geo are the only ways that existed to get these numbers, that he was pretty sure that the PDB was using mp_geo, and that there were changes made to CCTBX since March 2020 that have made it more restrictive, so that they are probably using an older version of mp_geo to generate their suites.

russell-taylor commented 3 years ago

Putting this on the back burner until we hear from the PDB and complete porting Reduce and Probe.

russell-taylor commented 3 years ago

Ken added direct parsing of PDB and CIF files to the new version.