pdbeccdutils - v0.8.6

What's Changed

• Fix typos and formatting in README.md by @amorehead in https://github.com/PDBeurope/ccdutils/pull/27
• Resolves bugs in writing cif file and parity similarity calculation by @roshkjr in https://github.com/PDBeurope/ccdutils/pull/28

New Contributors

• @amorehead made their first contribution in https://github.com/PDBeurope/ccdutils/pull/27

Full Changelog: https://github.com/PDBeurope/ccdutils/compare/v0.8.5...v0.8.6

- Python
Published by sreenathnair over 1 year ago

pdbeccdutils - Release v0.8.5

- Python
Published by sreenathnair almost 2 years ago

pdbeccdutils - v0.8.4

Returns non sanitised mol object if the sanitisation fails

- Python
Published by roshkjr over 2 years ago

pdbeccdutils - Release v0.8.3

Release v0.8.3

• Added new UniChem resources

- Python
Published by sreenathnair over 2 years ago

pdbeccdutils - Resolves error in processing of CLC due to calling 'outfile_prefix' referenced before assignment in pdbechem pipeline

Added oufileprefix to processsingle_component while processing CLC

- Python
Published by roshkjr over 2 years ago

pdbeccdutils - v0.8.1

Resolves the issue with different codes in chemcompid in CIF files of PRDs. This release writes PRD code for PRDs in the chemcompid item in both standard (pdbx) and enriched (pdbe) data categories

- Python
Published by roshkjr over 2 years ago

pdbeccdutils - v0.8.0

What's Changed

• Added processing of PRD and CLC by @roshkjr in https://github.com/PDBeurope/ccdutils/pull/15

Full Changelog: https://github.com/PDBeurope/ccdutils/compare/v0.7.2...v0.8.0

- Python
Published by sreenathnair over 2 years ago

pdbeccdutils - v0.7.2

What's Changed

Bug Fix for issue #10 (Invalid CIF with quote strings instead of valid cif null values ? or .)

- Python
Published by otienoanyango almost 3 years ago