v1.0.4

What's Changed

• Bump the pip group across 1 directory with 7 updates by @roshkjr in #39
• Improve small molecule dictionary file readers by @roshkjr in #40
• Fixes #37

Full Changelog: v1.0.3...v1.0.4

Release v1.0.0

What's Changed

• Updates for dependencies (especially RDKit and NumPy) by @dwhswenson in #33
• Fixes error in 2D depiction due to RDKIt update by @roshkjr in #35

New Contributors

• @dwhswenson made their first contribution in #33

Full Changelog: v0.8.6...v1.0.0

v0.8.6

What's Changed

• Fix typos and formatting in README.md by @amorehead in #27
• Resolves bugs in writing cif file and parity similarity calculation by @roshkjr in #28

New Contributors

• @amorehead made their first contribution in #27

Full Changelog: v0.8.5...v0.8.6

Release v0.8.5

PDBE-6878: Sort nodes of graph based on residue id and chain (#25)

* Improving depiction diagrams for dative bonds to metal (like HEM) (#19)

* Dative bonds to metals that break valency that than
charge adjustment

* ZERO order bond to metals that break valency
rather than charge adjustment.

ZERO order results in dotted line in depictions.

* Alter DATIVE bonds to ZERO order for diagrams as
this results in dotted lines in depictions but
keeps good angles in CPT diagram

DATIVE bonds to metals that break valency
rather than charge adjustment.

* sort nodes before assigning id to boundmolecule

* test for boundmolecule equivalence

* bumped up version

* correct alignment of atom names in PDB files

* formatting the file

* updated to use custom PDB writing instead of RDKit MolToPDBBlock

* removed MAN as its mapping is for soe reason missing from unichem API

* change bond type from dative to single for inchi calculation

* use inchi_from_mol from mol_tools for inchi calcualtion

* removed altering of bond type while exproting svg, as mol2D is is generated using dative bond and it is only used for depiction

* store mol instead of smiles in SubstructureMapping

* updated doc to use refactored SubstructureMapping model

* strip new line only. RDKit checks for the 3D label in column 21-22

* removed formal charge from PDB files

* alters bondtype from dative to zero for depiction

* linting and formatting

* added changes

* updated rdkit version

---------

Co-authored-by: Oliver Smart <osmart@users.noreply.github.com>
Co-authored-by: roshan <“rosh.k.j.r@gmail.com”>

v0.8.4

Returns non sanitised mol object if the sanitisation fails

Release v0.8.3

Release v0.8.3

• Added new UniChem resources

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

Added oufile_prefix to process_single_component while processing CLC

v0.8.1

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

v0.8.0

What's Changed

• Added processing of PRD and CLC by @roshkjr in #15

Full Changelog: v0.7.2...v0.8.0

v0.7.2

What's Changed

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