New molecular fingerprint algorithm for aided design of MOFs (Metal-Organic Frameworks) for acid gas separation

The invention discloses a new molecular fingerprint algorithm for aided design of MOFs (Metal-Organic Frameworks) for acid gas separation, which comprises the following steps of: S1, drawing 17 ortho-position, meta-position and para-position conditions of a benzene ring, a five-membered ring and a six-membered ring by using drawing software to obtain a mol file of the 17 ortho-position, meta-position and para-position conditions of the benzene ring, the five-membered ring and the six-membered ring; s2, converting the mol file into a smart form, and independently writing a py file of a new fingerprint; s3, calling the original fingerprint in the newly written py file, and adding two results to obtain a new 184-bit fingerprint; and S4, testing the plurality of CoRE-MOFs through a plurality of machine learning methods by using the new fingerprints. According to the method, whether N bonds in a five-membered ring and a six-membered ring in a macromolecule are ortho-position, meta-position or para-position can be