rdkit-rs / rdkit

RDKit Made Idiomatic for Rust

rdkit-rs/rdkit Issues

Need mol-to-molblock functionality
Closed a month ago
Catching RDKit exceptions: make `mol_to_smiles` fallible
Updated 4 months ago
Using ROMol object
Updated 5 months ago4
Need binding for scaffold network nodes method
Updated 8 months ago
Nonsensical atom indices being returned by substruct_match in rdkit
Updated 8 months ago
Segmentation fault on invalid SMARTS in RWMol::from_smarts()
Updated 8 months ago1
Add bonds
Updated 8 months ago2
Need to find and implement 3D chemical descriptors in RDKit
Updated a year ago
Bad Mols should error out properly
Updated a year ago
shows `error while loading shared libraries: libRDKitDataStructs.so.1: cannot open shared object file: No such file or directory error: test failed, to rerun pass '--test test_descriptors'`
Closed 2 years ago4