Should SDF files contain other fields from database?

[jchodera]

.sdf files can contain multiple key-value pairs, meaning we could store other fields from the database in these files.

• Should we do this?
• If so, which fields should we store? All of them, or a subset?
• If a subset, which fields?

[davidlmobley]

I don’t have a strong opinion on this. Definitely some sort of molecule name should be there. Probably it would make sense to store all of the “primary” data. 

One small thing I don’t like about sdf files (which in general are great) is that they don’t normally store bond type information. 

On Thu, Oct 30, 2014 at 5:17 PM, John Chodera [email protected]
wrote:

.sdf files can contain multiple key-value pairs, meaning we could store other fields from the database in these files.

• Should we do this?
• If so, which fields should we store? All of them, or a subset?

* If a subset, which fields?

Reply to this email directly or view it on GitHub:
#14

[davidlmobley]

Any other comments? Otherwise I think the conclusion is that we store all of the primary data in the SDF files.