Ibrahim Roshan

icon indicating a website link roshkjr.github.io

icon company European Bioinformatics Institute icon location Cambridge, UK icon location I am a Cheminformatician interested in computaional analysis and method developments for Drug Discovery & Development

Results 3 issues of Ibrahim Roshan

[FEATURE REQUEST] make gemmi.cif.Block object picklable

4 comment

I am currently using gemmi.cif.Block object as an attribute of one of my python classes, and I would like to store this class using pickle. But currently I am not...

low-priority

Failed to kekulize aromatic bonds in OBMol::PerceiveBondOrders

5 comment

## Environment Information Open Babel version: 3.1.0 Operating system and version:macOS Ventura (13.2) ## Expected Behavior Create OBMol object without warning ## Actual Behavior Created OBMol object with "Failed to...

rdkit.Chem.inchi.MolToInchi(mol) fails when mol has DATIVE bond type

**Describe the bug** When rdkit.Chem.inchi.MolToInchi is called on a RDKit mol object with DATIVE bond type, it fails to generate InChI with the following error ERROR: Unrecognized bond type: 0...

bug