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                                            Di Wu

DeepAffinity ID and Public ID Mapping Table

In terms of getting fingerprints of compounds, we downloaded data in SDF format based on CID from https://pubchem.ncbi.nlm.nih.gov/pc_fetch/pc_fetch.cgi . They also provide other APIs which can be found here: https://pubchemdocs.ncbi.nlm.nih.gov/downloads...

DeepAffinity ID and Public ID Mapping Table

As I mentioned earlier, you may refer to the last two paragraphs in https://ftp.ncbi.nlm.nih.gov/pubchem/specifications/pubchem_fingerprints.txt . As it described, "The fingerprint is, therefore, 111 bytes in length (888 bits), which includes...

Why should the number of SAP representation protein sequence file lines and the number of Canonical compound SMILE file lines match?

For the second question, your data looks good to me. Let me know if you encountered further issues. > On Sep 23, 2022, at 8:49 AM, Shen Lab at Texas...