Interesting. Thanks Rafael. So it's a bug of BindingDB. Perhaps you should let them know too.
Ling Rafael L via Rdkit-discuss <rdkit-discuss@lists.sourceforge.net> 於 2023年7月25日週二 上午12:53寫道： > Hi, I'm just creating this thread to get the problem and the solution > indexed by Google > > I downloaded several SDF datasets from BindingDB and got errors like this > one when using Chem.SDMolSupplier: > > ERROR: Cannot convert 1. to unsigned int > > After some digging I found [ > https://sourceforge.net/p/rdkit/mailman/rdkit-discuss/thread/CAB3Bi0AYKAYOzMUumk6BscipsujkmG_-uuho3%3Dsf9mNyfoBAwA%40mail.gmail.com/#msg32641808], > and it turns out the headers (before every mol) should have three lines. > The BindingDB files only had two. > > In these files, each mol+properties block was separated by four dollar > sign symbols. My solution was to add a blank line after each $$$$ by using > Notepad++ Find and replace: $$$$ by $$$$ + (new line). > > -- > *Rafael da Fonseca Lameiro* > PhD Student - Medicinal and Biological Chemistry Group (NEQUIMED) > São Carlos Institute of Chemistry - University of São Paulo - Brazil > [image: orcid logo 16px] https://orcid.org/0000-0003-4466-2682 > _______________________________________________ > Rdkit-discuss mailing list > Rdkit-discuss@lists.sourceforge.net > https://lists.sourceforge.net/lists/listinfo/rdkit-discuss >
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