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ChEB-AI / python-chebai-graph Public

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SDF-based dataset support#32

Draft

sfluegel05 wants to merge 21 commits intodevChEB-AI/python-chebai-graph:devfrom

feature/sdf-supportChEB-AI/python-chebai-graph:feature/sdf-supportCopy head branch name to clipboard

Conversation Commits21 (21)Checks Files changed

Draft

SDF-based dataset support#32
sfluegel05 wants to merge 21 commits intodevfrom
feature/sdf-support

Commits

Commits on Feb 25, 2026

add option for passing mol object, gentle error handling
sfluegel05
committed
update reader for mol objects
sfluegel05
committed
fix read property
sfluegel05
committed
make read_properties more flexible, don't recalculate properties
sfluegel05
committed
avoid redundant property calculation
sfluegel05
committed
fix function call
sfluegel05
committed
catch mol processing errors
sfluegel05
committed
make sure that property cache is mutable
sfluegel05
committed

Commits on Feb 28, 2026

fix data loading
sfluegel05
committed
add chebi25 dataset
sfluegel05
committed
use chebi-utils
sfluegel05
committed

Commits on Mar 1, 2026

fix function name
sfluegel05
committed

Commits on Mar 2, 2026

fix function name
sfluegel05
committed
fix import
sfluegel05
committed
add new tokens
sifluegel
committed
catch none
sfluegel05
committed
Merge branch 'feature/sdf-support' of https://github.com/ChEB-AI/python-chebai-graph into feature/sdf-support
sfluegel05
committed
fix assertion error
sfluegel05
committed
only calculate entended molecule graph if needed, sanitize molecule with custom method in fg rules
sfluegel05
committed
update default values in configs
sfluegel05
committed
reformat w/ ruff
sfluegel05
committed

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