v0.0.3

What's Changed

• update build instructions to set build directory by @CalCraven in #78
• Add handling of x86_64 with APPLE in CMAKELISTS by @CalCraven in #79

Full Changelog: v0.0.2...v0.0.3

V0.0.2

What's Changed

• Actions by @kierannp in #1
• Generate by @kierannp in #2
• Added node_type indenpendent generation; changed rep; removed unneede… by @kierannp in #3
• Fixed empty inti by @kierannp in #4
• Add testing package skipping by @CalCraven in #5
• Switch attachment points to extracted_groups for forming edges in fro… by @kierannp in #6
• Update visualizations by @kierannp in #8
• Merging cpp by @kierannp in #9
• Custom coloring by @kierannp in #12
• Chem space vis by @kierannp in #13
• Database by @kierannp in #14
• Orbit by @kierannp in #16
• Initial module for libraries and add environment.yml and pre-commit by @CalCraven in #17
• Add saft gm library by @CalCraven in #18
• Remove id from Node initialization by @CalCraven in #19
• Modified node defintions to be smarts not smiles by @kierannp in #20
• Installation changes and nauty usage to enable proper installation on linux by @kierannp in #21
• Visualise NodeTraces by @CalCraven in #22
• Feature/custom substructure search by @kierannp in #24
• Feature/substructure by @kierannp in #26
• Add shell initialization to tests by @CalCraven in #29
• Add json parser to environmnet.yml by @CalCraven in #30
• nlohmann_json added to workflows by @CalCraven in #32
• Add pytorch dependencies by @CalCraven in #33
• Pipe actions to run by @CalCraven in #34
• more environment bugs by @CalCraven in #35
• add seaborn by @CalCraven in #36
• change to install CI from environment.yml by @CalCraven in #37
• fix indent in yml by @CalCraven in #38
• Feature/consist edge by @kierannp in #40
• Smarts frag by @CalCraven in #39
• Feature/better group init by @kierannp in #41
• Bug/whitney edge orbit by @kierannp in #42
• Feature/huborbits by @kierannp in #43
• Feature/canongg by @kierannp in #44
• Feature/random generate by @kierannp in #45
• Fragmentation Algorithm by @CalCraven in #46
• Fix up Libraries and Visualizations to match up with changed API for Group/GroupExtensions by @CalCraven in #49
• Fix issue with charged SMARTS by @CalCraven in #48
• Feature/better add node by @kierannp in #50
• New exhaustive generation using recursion and lex leader by @kierannp in #54
• Update github.yml by @CalCraven in #55
• Change isSmarts and boolean to patternType for handling patterns, especially of nonatomic systems by @CalCraven in #53
• Feature/reduced colors by @kierannp in #57
• Optional --no-skip for pytest by @CalCraven in #58
• Add visualize_cytoscape method with initial set of wokring functions by @CalCraven in #59
• Feature/improving exhaustive generate perf by @kierannp in #61
• added on demand processing of colorings by @kierannp in #62
• Add support for toSmiles bond-orders by @CalCraven in #64
• Remove Error handling if no hubs passed to a group by @CalCraven in #65
• Expand out testing set for fragmentation Libraries by @CalCraven in #63
• Library Fragmentation Method by @CalCraven in #66
• Comparison by @kierannp in #67
• Add MIT license by @CalCraven in #68
• Attempts to fix failing CI and remove Grakel by @CalCraven in #69
• Installation procedure by @CalCraven in #70
• Addition of some software maintenance tools by @CalCraven in #71
• Extra maintenance tools such as issue templates, updaated badges on README and pre-commit excludes by @CalCraven in #72
• Changes to codecov yml by @CalCraven in #73
• Fix codecov report upload by @CalCraven in #74
• Update codecov readme badge by @CalCraven in #75
• Visualization Testing by @CalCraven in #76
• setup bumpmy version config in pyproject.toml by @CalCraven in #77

New Contributors

• @kierannp made their first contribution in #1
• @CalCraven made their first contribution in #5

Full Changelog: https://github.com/mosdef-hub/Grouper/commits/v0.0.2