v1.8.2 (20/01/2022) - Githubissues

xchem / XChemExplorer

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v1.8.2 (20/01/2022) #411

Closed tkrojer closed 2 years ago

tkrojer commented 2 years ago

v1.8.2 (20/01/2022)

added 'Porphyromonas gingivalis' to NCBI taxonomy id
fixed SARS-CoV-2 name in NCBI taxonomy id table
bug fix: XChemDeposit - added missing underscore to loop statement in _pdbx_audit_support block
XChemDeposit: issue warning and do not add empty xtal string to error list
bug fix: XChemDeposit - recognition of staraniso logfile

v1.8.1 (19/01/2022)

fix: event map to sf conversion; ignore existing ligand pdb files

v1.8.0 (17/12/2021)

added feature for working with cocktails/ combi-soaks: multiple compounds/ smiles separated by semi-colon in db are recognised during restraint generation