rdkit-rs rdkit issues - Githubissues

rdkit-rs / rdkit

RDKit Made Idiomatic for Rust

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Expose mol-to-molblock functionality

#33 JJ-Pineda closed 6 days ago
0
Need mol-to-molblock functionality

#32 JJ-Pineda closed 6 days ago
0
Bump rdkit and rdkit-sys versions

#31 JJ-Pineda closed 1 week ago
0
Add most common isotope mass function

#30 mvisani opened 1 week ago
0
Switch to noble

#29 xrl closed 1 month ago
0
Use conda

#28 xrl opened 2 months ago
0
Fix some exception handling

#27 JJ-Pineda closed 1 week ago
0
Check for null ptr when parsing SMILES and custom parser params

#26 xrl closed 3 months ago
0
Catching RDKit exceptions: make `mol_to_smiles` fallible

#25 JHucker opened 3 months ago
0
Catch RDKit exceptions when converting Mol->SMILES / falible `mol_to_smiles`

#24 JHucker opened 3 months ago
0
Using ROMol object

#23 bertiewooster opened 4 months ago
4
The high level implementation will gracefully handle nulls from the rdkit library

#22 xrl closed 6 months ago
1
Need binding for scaffold network nodes method

#21 JJ-Pineda opened 7 months ago
0
Nonsensical atom indices being returned by substruct_match in rdkit

#20 JJ-Pineda opened 7 months ago
0
Fix segmentation fault on invalid SMARTS

#19 aleebberg opened 7 months ago
4
Segmentation fault on invalid SMARTS in RWMol::from_smarts()

#18 aleebberg opened 7 months ago
1
Fix test_atoms mutable variable

#17 pstjohn opened 7 months ago
0
Add bonds

#16 pstjohn opened 7 months ago
2
Fix matching and add more tests

#15 xrl closed 4 months ago
0
Rdkit scaffold

#14 xrl opened 7 months ago
0
Add SmilesWriteParams and allow writing SMILES with params

#13 JHucker opened 7 months ago
0
Atom sharing magic

#12 xrl closed 7 months ago
0
Correct all smiles occurances

#11 JJ-Pineda closed 8 months ago
0
Three more functions

#10 xrl closed 8 months ago
0
SubstructMatchParameters public getters/setters

#9 xrl closed 8 months ago
0
More bindings

#8 xrl closed 8 months ago
0
rdkit-sys moves in

#7 xrl closed 8 months ago
0
MolOps, PeriodicTable, AtomIter

#6 xrl closed 8 months ago
0
Cargo format pass

#5 xrl closed 8 months ago
0
Borrow the heck out of data

#4 xrl closed 8 months ago
0
Need to find and implement 3D chemical descriptors in RDKit

#3 JJ-Pineda opened 11 months ago
0
Bad Mols should error out properly

#2 JJ-Pineda opened 11 months ago
0
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'`

#1 goldwind-ting closed 2 years ago
4