Skip to content

Extend RDKit conversions #179

Closed
#180
Closed
Extend RDKit conversions#179
#180
Assignees
hechthcopilot-swe-agent

Description

@hechth
hechth
opened on Jun 2, 2026

The conversions using RDKit should be extended to add:

(isomeric/canonical) smiles -> inchi
(isomeric/canonical) smiles -> inchikey
(isomeric/canonical) smiles -> iupac_name
inchi -> inchikey

Sign up for free to join this conversation on GitHub. Already have an account? Sign in to comment

Metadata

Metadata

Assignees

Labels

No labels
No labels

Type

No type

Projects

No projects

    Milestone

    No milestone

    Relationships

    None yet

    Development

    No branches or pull requests

    Issue actions