Hi Stuart,
Sorry for the late reply
Finally, while I was hoping it would easy to use CDK right in
> PyCharm/Python I now see that I will have to install it separately and use
> the command line.
> I guess I don’t know, is there command line functionality built into the
> CDK jar file?
You
Dear Fleming,
while the methods are different, the CDK does have descriptors for some of
the properties you mention. Some are based on the 3D structure, but not all.
When it comes to interactions, less so. The CDK does not have a lot of
functionality to calculate or map properties onto the
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