mofchecker v0.5.1

Bug Fixes

• dealing with partial occupancy (#97) (98e8357)
• graph hash and scaffold hash are now separate properties (#90) (bd76a63)
• is_metal choked on D, was not consistent with CSD (#99) (a01519a)

mofchecker v0.5.0

Features

• extend check for undercoordinated metals, closes #67 (#70) (ceae03b)

Bug Fixes

• fixed graph hash implementation (#85) (46a647f)
• typo, closes #65 (b43f589)

mofchecker v0.4.0

Features

• added option to return the Weisfeiler-Lehman hash of the structure graph (#58) (74463bb)
• implement check for low metal coordination (#53) (c1676f6)
• implemented charge check (#52) (cd0dbce)

Bug Fixes

• patches linear CN=2 case, #48 (711cd17)
• underbound N check, closes #48 (8c1ba0e)

Documentation

• updated features in readme (3a4be5e)

mofchecker v0.3.1

Documentation

• added installation notes and basic user guide (4a34d8b)

mofchecker v0.3.0

Features

• expected values and descriptions for checks (#42) (4f2c33e)

mofchecker v0.2.2

Documentation

• Readme links to webapp (#39) (97383be)

mofchecker v0.2.1

Documentation

• updated installation section in readme (443f1b2)
• updated the features in readme (de653dc)

mofchecker v0.2.0

Features

• heuristics for missing H on C and N (#33) (db14cbb)

mofchecker v0.1.0

Features

• added overlap check and property for c/h/overvalent c (bcf2670), closes #2
• basic CLI implemented (d2273fd)
• implemented check for lone atoms and molecules (fc98d4d)
• initial commit (474dab0)

Bug Fixes

• dropping windows support (5d5e605)
• has_carbon in descriptor (7bba959)
• installing pytest-cov on github actions. (ab15d4a)
• subgraph check for newer networkx versions (85532da)

Documentation

• basic sphinx docs, closes #27 (1ae3ae4)
• basic sphinx docs, closes #27 (d5db55e)
• updated badges in readme (40bb8e0)