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keiserlab / e3fp

3D molecular fingerprints
GNU Lesser General Public License v3.0
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Why 26 conformations of a molecule can ultimately produce only 3 E3FP fingerprints #75

Closed neo010010 closed 4 days ago

neo010010 commented 5 days ago

Hello, author. I used the code for generating E3FP fingerprints to generate the E3FP fingerprints for the COC(=O)C(C1CCCCN1)C2=CC=CC=CC=C2 molecule in the example, and found that the 26 conformations of the molecule ended up generating only 3 E3FP fingerprints instead of the corresponding 26 E3FP fingerprints, may I ask what is the reason for this, and I have modified the fingerprint generation parameters to generate as many fingerprints as possible, please see the screenshot below for details. screenshot

sethaxen commented 5 days ago

The default configuration only fingerprints the first 3 conformers (see https://e3fp.readthedocs.io/en/latest/usage/config.html#loading-default-parameters). Add first: -1 to fprint_params to fingerprint all conformers.

neo010010 commented 5 days ago

Problem solved, thank you very much for your help!

sethaxen commented 4 days ago

You're welcome!