Add SmilesWriteParams and allow writing SMILES with params - Githubissues

rdkit-rs / rdkit

RDKit Made Idiomatic for Rust

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Add SmilesWriteParams and allow writing SMILES with params #13

Closed JHucker closed 1 month ago

JHucker commented 10 months ago

Slow to get around to this, but here it is.

High level summary:

Changed romol mutability in test_atoms/ test_atom to get tests initially passing
Added the ability to output SMILES with SmilesWriteParams, only exposing setters for doRandom and rootedAtAtom
Added as_random_smiles_vec() as a substitute/ stand in for RDKit's MolToRandomSmilesVect()
Added tests and small example