Questions tagged [fingerprint]

Questions about or related to fingerprints.

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6 votes
2 answers

How to obtain fingerprint bits as SMARTS pattern in RDKit

I am using RDKit to generate Morgan Fingerprints (similar to ECFP) and then obtaining the bit information. I need the bit information in order to generate a statistics of substructures for each ...
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10 votes
2 answers

Getting interpretable chemical information from hashed molecular fingerprints

I have been using molecular fingerprints like ECFP (extended connectivity fingerprint), APFP (atom-pair fingerprint) etc. in my research to predict spectral properties of organic molecules with ...
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6 votes
1 answer

How to improve my cross-validation R2_score?

I built a prediction model with fingerprints from 300 molecules and got an R2 of 0.9 However when I go to perform a cross-validation I get a very low R2. How can I improve this result? I'm using ...
4 votes
1 answer

What ways are there to sort drug molecules into structurally similar groups?

I would like to use a program to automate sorting drug molecules into structurally similar groups. What protocols, or better yet, software, is available to aid this endeavour? For instance, I know one ...
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