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Revisions №61517

branch: master 「№61517」
Commited by: Vikram K. Mulligan
GitHub commit link: 「d3f6bcdbbd6cec70」 「№5157」
Difference from previous tested commit:  code diff
Commit date: 2021-01-04 17:11:10

Merge pull request #5157 from RosettaCommons/vmullig/improve_d_aa_import Improve import of D- and L-amino acids that cannot be distringuished by 3-letter code D-amino acids that are mirror images of canonical L-amino acids have unique three-letter codes in Rosetta, and certain noncanonicals have also been given distinct three-letter codes. With only three letters to play with, though, it's not possible to ensure that omitting the third letter and prepending "D" would generate a unique three-letter code. (Even with the canonical amino acids, this would create name conflicts: "DAS" would be the code for both D-Asp and D-Asn, if we hadn't manually specified that the latter would be "DAN".) For this reason, Rosetta doesn't even try to assign unique three-letter codes when it auto-generates D-amino acid versions of canonical L-amino acids; it just keeps the same three-letter code for both. This creates problems on read-in. This pull request ensures that if a structure is read in containing an alpha-, beta-, or gamma-amino acid for which the L- and D-amino acid three-letter codes are the same, the chirality is auto-determined by calling Andy's detect_ld_chirality_from_polymer_residue() function. @everyday847 @dougrenfrew @JackMaguire

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