Would it be possible to replace the molecular encoding? [question]

lcmd-epfl / MLKRR

Code for the Metric Learning for Kernel Ridge Regression algorithm

MIT License

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Would it be possible to replace the molecular encoding? [question] #4

Closed UnixJunkie closed 3 months ago

UnixJunkie commented 3 months ago

Hi there!

Currently, I understand the 3D-sensitive FCHL is being used.

I wonder if it would be doable to use any rdkit fingerprint instead.

Where should I be looking at to implement this change?

Thanks, Francois.

raimon-fa commented 3 months ago

The algorithm takes data with a vectorial representation as input, which can be anything. It is not linked to FCHL or even to molecular representations.

UnixJunkie commented 3 months ago

Super cool, thanks!