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rdkit / mmpdb

A package to identify matched molecular pairs and use them to predict property changes.
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Add property information to CSV export #18

Open mrcblt opened 4 years ago

mrcblt commented 4 years ago

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 commented 4 years ago

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.