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Published 20 hours ago • verified publisher icon rdkit

Fingerprint bit highlighting node

Open greglandrum opened this issue 8 years ago • 2 comments

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

greglandrum avatar Oct 13 '16 16:10 greglandrum

Newer demo: http://rdkit.blogspot.com/2018/10/using-new-fingerprint-bit-rendering-code.html

manuelschwarze avatar May 20 '19 10:05 manuelschwarze

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.

greglandrum avatar May 20 '19 17:05 greglandrum