Problem
SMILES and InChI representations are notoriously difficult to get correct for organometallic catalysts. Standard online sources such as PubChem are frequently unreliable for these compounds, resulting in users having to carefully define SMILES and InChI strings individually for each catalyst they use.
This creates several issues:
- Duplicated effort across users
- Increased likelihood of errors in catalyst representation
- Inconsistent catalyst definitions across the ORD database
- No centralized, vetted source of truth for commonly used catalysts
Solution
Create a shared library of ORD-approved catalyst SMILES and InChI strings that can be built up and refined over time. This library would:
- Provide a curated, reliable source for commonly used catalyst structures
- Reduce user effort and improve data consistency across the ORD database
- Allow the community to contribute and verify catalyst definitions
- Serve as a reference for organometallic chemistry best practices
Key Considerations
SMILES Generation
Refer to the ORD guides on dative bonding in organometallic compounds for best practices on how SMILES should be obtained.
InChI Versioning
InChI is continuously evolving to accommodate inorganic compounds. The catalyst library system should include an update mechanism to allow new versions of InChI to be added and existing entries to be updated as the standard improves.
Integration with ORD-App
The primary integration point with ord-app would be the 'Add Identifier Via Look up Name' button, allowing users to quickly reference catalyst definitions from the shared library.
Implementation Considerations
- May require a separate dedicated repository to house the catalyst library data
- Need to establish a process for community contributions and validation of catalyst entries
- Design the catalyst library schema and format with versioning support
- Define maintenance strategy and governance for the library
Status
Note: This is an early-phase idea requiring additional discussion and input from the community before implementation planning can begin.
Problem
SMILES and InChI representations are notoriously difficult to get correct for organometallic catalysts. Standard online sources such as PubChem are frequently unreliable for these compounds, resulting in users having to carefully define SMILES and InChI strings individually for each catalyst they use.
This creates several issues:
Solution
Create a shared library of ORD-approved catalyst SMILES and InChI strings that can be built up and refined over time. This library would:
Key Considerations
SMILES Generation
Refer to the ORD guides on dative bonding in organometallic compounds for best practices on how SMILES should be obtained.
InChI Versioning
InChI is continuously evolving to accommodate inorganic compounds. The catalyst library system should include an update mechanism to allow new versions of InChI to be added and existing entries to be updated as the standard improves.
Integration with ORD-App
The primary integration point with ord-app would be the 'Add Identifier Via Look up Name' button, allowing users to quickly reference catalyst definitions from the shared library.
Implementation Considerations
Status
Note: This is an early-phase idea requiring additional discussion and input from the community before implementation planning can begin.