ScaffoldGraph Versions Save

ScaffoldGraph is an open-source cheminformatics library, built using RDKit and NetworkX, for the generation and analysis of scaffold networks and scaffold trees.

1.1.2

2 years ago

Installation updates (install optional requirements with pip)
from_dataframe can read from existing rdkit Mols in specified smiles column

1.1.1

3 years ago

Bug-fixes

Static files not included in installation

1.1.0

3 years ago

New Features:

Cytoscape Visualizer (requires ipycytoscape)
Further visualization utilities
Basic diversity picker function

Other:

CI updates
Minor bug fixes
Limit to Python >= 3.6

1.0.4

3 years ago

Minor bug-fixes
Make compatible with the most recent release of RDKit 2020.09.01

1.0.3

3 years ago

Bug fixes
New features
Improved documentation
Improved tests

v1.0.2

4 years ago

Bug Fixes:

Fixed SMILES CLI issue #2
Fixed Pandas DataFrame supplier

New Features:

multiple new functions for improved useability https://github.com/UCLCheminformatics/ScaffoldGraph/commit/e41458112ce7b88b8551f68c86f3429cea184db2
tqdm progress bar now works in Jupyter https://github.com/UCLCheminformatics/ScaffoldGraph/commit/3b57fbed573497ec5ed05212d416e702777a404f

v1.0.1

4 years ago

Minor bug fixes for v1.0.0

v1.0.0

4 years ago

The initial release of ScaffoldGraph.