From Theory to Code: A Deep Dive into Molecular Extended-Connectivity Fingerprints (ECFPs) with Python
Source: https://docs.chemaxon.com/display/docs/extended-connectivity-fingerprint-ecfp.md What Are Molecular Fingerprints and ECFPs? Molecular fingerprints are representations that encode key functionalities and properties of chemical compounds. They were originally designed for substructure search in databases, but later gained popularity for similarity searching and molecule clustering. Extended-connectivity fingerprints (ECFPs) are a type of molecular fingerprint specifically designed for predicting and analyzing molecular activity and properties. First introduced in 2000, they have since been widely adopted across various fields. (Interestingly, they are conceptually similar to convolutional operations: like the convolution operator in CNNs that apply the same function in all directions before global pooling, ECFPs use iterative circular