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Fingerprint bit highlighting node #5

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greglandrum opened this issue Oct 13, 2016 · 2 comments
Open

Fingerprint bit highlighting node #5

greglandrum opened this issue Oct 13, 2016 · 2 comments
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@greglandrum
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Idea is to be able to provide a rendering of a molecule with the atoms involved in setting a fingerprint bit highlighted.

Example of how the highlights work for Morgan bits from Python:

http://rdkit.blogspot.ch/2016/02/morgan-fingerprint-bit-statistics.html

I need to provide sample code for the other fingerprint types that this works with

@manuelschwarze
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@manuelschwarze manuelschwarze self-assigned this May 20, 2019
@greglandrum
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Just as an FYI: The code that's used in that blog post is currently written in Python.
It wouldn't be impossible to reimplement the logic in Java, but it probably makes sense to wait until I've had a chance to move it into C++. That is on my list (hopefully) for this release cycle.

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