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Revisions №58072

branch: master 「№58072」
Commited by: Rocco Moretti
GitHub commit link: 「e0bcbca9458ae3a2」 「№720」
Difference from previous tested commit:  code diff
Commit date: 2015-08-20 10:40:21

Merge pull request #720 from RosettaCommons/roccomoretti/stored_rotamers Add the ability to load rotamers from the SDF files passed to -extra_res_mol By default, all the entries in an SDF file with the same molecule name (the first line) will be loaded as rotamers, using (indirectly) SingleLigandRotamerLibrary. To facilitate usage, if the name line is blank, it's assumed that the entry is a rotamer for the previous entry. Note that like molfile_to_params.py, only the first entry of a given name will control the ResidueType layout - all the additional entries are used for coordinates *only*. Behavior is undefined if the atom indexes of the multiple entries used for rotamers don't match up. I think *cross fingers* that this is the major outstanding issue for using SDF files directly, rather than passing them through (standard) molfile_to_params.py. (mol2 files, polymeric residues, and controlling non-default behavior are still not implemented.)

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