Skip to content
New issue

Have a question about this project? Sign up for a free GitHub account to open an issue and contact its maintainers and the community.

By clicking “Sign up for GitHub”, you agree to our terms of service and privacy statement. We’ll occasionally send you account related emails.

Already on GitHub? Sign in to your account

Add property information to CSV export #18

Open
mrcblt opened this issue Sep 27, 2019 · 1 comment
Open

Add property information to CSV export #18

mrcblt opened this issue Sep 27, 2019 · 1 comment

Comments

@mrcblt
Copy link

mrcblt commented Sep 27, 2019

At this point the CSV output generated with mmpdb index --out csv [...] does not contain property information even if you specify a property file with --properties.

If a property file is explicitly given, it would be nice if the information like property value of compound 1 and 2, and property change during the transformation would be included in the resulting CSV file.

@adalke
Copy link
Contributor

adalke commented Oct 1, 2019

This is not likely to happen as described. The property file can specify multiple properties, and the CSV output structure isn't able to handle that data meaningfully.

It would be better to generate the mmpdb file and export the property rules from that. A goal of the mmpdb consortium project (http://mmpdb.dalkescientific.com/ ) is to add a "mmpdb proprulecat" which supports this feature.

I'll email Paul to see if he's interested in joining as an academic member.

Sign up for free to join this conversation on GitHub. Already have an account? Sign in to comment
Projects
None yet
Development

No branches or pull requests

3 participants