All notable changes to this project will be documented in this file.
The format is based on Keep a Changelog, and this project adheres to Semantic Versioning.
- Updated Molstar version to 4.5.0
- Fixed zoom issues (too much zoom when using PDBImages <2.4 with MolStar >=3.43.0)
- Added citing information to README
- Fixed typing for older TypeScript versions
- Updated GitHub actions to use docker/login-action@v3, docker/build-push-action@v5
- Added
pdb2cif
utility script
- Show ball-and-stick visual for amino acids linking carbohydrate to protein
- Added
createArgs
function for callingmain
more easily
- Fixed bug in checking expected files (do not check if empty when missing)
- Do not fail when PDBe Structure Validation Report is not available, show gray structure instead (e.g. 6u6h)
- Do not fail when modified residue is not modelled, show structure without anything highlighted instead (e.g. 1aco)
- Do not fail when ligand is not modelled, show structure without anything highlighted instead (e.g. 2icy)
- Print warning when assemblies from API don't reflect mmCIF and use the first assembly as fallback for preferred assembly (e.g. 2zuf)
- Image sizes are automatically sorted from the largest to the smallest (so that the largest one is rendered)
- Fixed assembly captions, fixed homo/hetero n-mer names in captions (e.g. 8a5v)
- Ensembles - zoom on all models
- Fixed colors so that color of mono-element entity (e.g. Na, Mg) equals color of the element
- Fixed coloring by chain for ball-and-stick visuals
- Sister colors (used for chains of the same entity) - first use lighter
- Added ball-and-stick visual for non-standard residues
- Opacity in entity images is dependent on structure size
- Save _api_data.json
- Create _expected_files.txt and check for missing files after run
- Hide hydrogens and branched entity balls-and-sticks by default
- New args --show-hydrogens --show-branched-sticks --ensemble-shades --allow-lowest-quality
- Renamed this package to
pdb-images
- First official release