Releases: chembl/libRDChEBI
Releases · chembl/libRDChEBI
0.3.7
transparent background in indigo
0.3.4
- drop chiral tag from indigo depiction
0.3.3
- png option for RDKit depict
- no python 3.9 builds
0.3.1
- depict_indigo function added
0.3.0
What's Changed
- make polymer case test pass
- tests python 3.13
- add docstrings
- add typing
- simplify logic
- generic get_molformula (working both for polymers and small molecules) added
0.2.4
- Show Deuterium in depictions
- Calculate mass from molecular formulas even if mol has R groups
0.2.2
- apply ReapplyMolBlockWedging to get wiggly bonds in depictions
0.2.1
- auxilliary atom_is_r_group function
0.2.0
-
change the way masses are calculated
-
add isotopes to molecular formula
-
added functions to deal with carbons aliased as R groups
-
depict return None if molecule can't be parsed