Dear Helpdesk, I have used CDK to generate the Extended Fingerprints for a couple of compounds and I found that certain features are common among my compounds. For example, “14” keeps showing up. I would like to know what is “14”? I know that the default path length is 7 so I was wondering if the feature is a chemical substructure? The default size for Extended Fingerprint is 1024 so I was wondering if there is a way to figure out what each of the 1024 features represents.
Similarly, if I generated ECFP6 which has 2^32 features (count version), is there a way for me to figure out what each of those features are? If a feature appears to have a high count and I wanted to figure out what this feature was, is there a command I can use to find out what that feature represents? Thanks in advance for your help. Best, Allen ________________________________ CONFIDENTIALITY: This email is intended solely for the person(s) named and may be confidential and/or privileged. If you are not the intended recipient, please delete it, notify us and do not copy, use, or disclose its contents. Towards a sustainable earth: Print only when necessary. Thank you.
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