equivalent) definitions.
Does that help?
-greg
Thanks very much for the help!
>
>
> Susan
> --
> *From:* Greg Landrum [greg.land...@gmail.com]
> *Sent:* 14 February 2018 06:25
> *To:* Susan Leung
> *Cc:* rdkit-discuss@lists.sourceforge.net
>
the total volume of the smaller?
Thanks very much for the help!
Susan
From: Greg Landrum [greg.land...@gmail.com]
Sent: 14 February 2018 06:25
To: Susan Leung
Cc: rdkit-discuss@lists.sourceforge.net
Subject: Re: [Rdkit-discuss] Tversky Shape similarity
Hi Susan
Hi Susan,
There isn't currently a function available to calculate Tversky distance
using shapes (though it wouldn't be terribly difficult to add), but you can
use the ShapeProtrudeDist to generate a measure for comparing two molecules
of unequal size. Here's a simple demonstration:
In [3]: m = Ch
Dear all,
I would like to compute the shape overlap between two molecules. I understand
that there is rdShapeHelpers.ShapeTanimotoDist however I would like to compare
the two molecules in a tversky manner.
For example I have mol1 and mol2 and I want a score which penalises mol1 for
failing to
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