Clustering a database of optically absorbing organic molecules via a hierarchical fingerprint scheme that categorizes similar functional molecular fragments
A measure of chemical similarity is only useful if it implies similarity in some relevant property space. Typically, similarity calculations operate by assigning each molecule a chemical fingerprint: a fixed-length vector of bits where the on-bits signify the presence of a certain feature. Common fi...
| Main Authors: | , |
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| Format: | Article |
| Language: | English |
| Published: |
NLM (Medline)
2022
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| Subjects: | |
| Online Access: | View Fulltext in Publisher |