feat(wrapper/rdkit-read): add reading function for rdkit mol objects#13

Merged

jnooree merged 13 commits intomainfrom

feat/wrapper/rdkit-read

Feb 19, 2026

Commits on Feb 16, 2026

feat(wrapper/rdkit): add read_mols function
bbh-pharm
committed
feat(test): add ligand test data and rdkit tests for reading and writing ligands
bbh-pharm
committed

Commits on Feb 18, 2026

fix(wrapper/rdkit): update error message for unsupported file extensions
bbh-pharm
committed
fix(wrapper/rdkit): add validation for supported file extensions in read_mols function
bbh-pharm
committed
fix(test/rdkit): update assertion in mol comparison in test_read_mols_remove_h
bbh-pharm
committed
refactor(wrapper/rdkit): don't wrap exception unnecessarily
jnooree
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feat(wrapper/rdkit): support reading multiple molecules from mol2 file
jnooree
committed
refactor(wrapper/rdkit): cast instead ignore
jnooree
committed
test(wrapper/rdkit): test multiple molecule read from mol2 file
jnooree
committed
fix(wrapper/rdkit): add support for reading multiple models from PDB files
bbh-pharm
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refactor(wrapper/rdkit): avoid whole-file read
jnooree
committed
test(wrapper/rdkit): test reading multiple molecules in PDB
jnooree
committed

Commits on Feb 19, 2026

fix(wrapper/rdkit): ignore until first model
jnooree
committed