Changelog:
v1.4.0 (03/12/2019)
- introduced simple semantic versioning according to https://semver.org
v1.3.8.19 (02/12/2019)
- bug fix: xce to read resolution at Mn(I)/sig(I) of 2.0 (and 1.5 if possible) from aimless log; now only reads either one or the other. D
atasets table now only shows reso at 2.0 since 1.5 not always shown - bug fix: read gda barcodes into DB and display in datasets table
v1.3.8.18 (25/11/2019)
- bug fix: added except statement in get_gda_barcodes to catch errors during parsing of multiple visits
v1.3.8.17 (20/11/2019)
- bug fix: refine routine in XChemCootReference.py did not contain argument for covalent bonds
v1.3.8.16 (17/10/2019)
- added CompoundSMILESproduct field in DB to provide SMILES string of product of covalent binders
- new function to use phenix.ligandfit and rhofit to fit ligands into initial maps (all enantiomers are tried and best one is selected)
v1.3.8.15 (15/10/2019)
- new function to define covalent links in XCE COOT interface and to create them with ACEDRG
v1.3.8.14 (14/10/2019)
- new workflow to detect chiral centres in molecules and subsequent enumaration of stereoisomers with phenix.elbow
- selection and modelling of different enantiomers implemented in XCE-COOT interface
v1.3.8.13 (27/09/2019)
- changes to parsing of auto-collected visits ("agamemnon") due to DLS changes to folder structure (now called 'auto' instead of 'agamemno
n')
v1.3.8.12 (10/09/2019)
- new task for merging CIF file of non-standard ligand with compoound CIF files
- added exception to catch IOError during opening of gzipped gda logfile