Perhaps provide some examples were this failure happens. Sent from Gmail Mobile
On Tue, Nov 28, 2023 at 7:35 PM 李大舟 <lidaz...@syuct.edu.cn> wrote: > Dear RDKit Developers and Maintainers, > > I hope this email finds you well. My name is Dr. Dazhou Li, and I am a > researcher working on the development of a tool for extracting chemical > compound structures recognized by OCR (Optical Character Recognition) > technology. I have been using the RDKit library for a crucial step in this > process, specifically the rdkit.Chem.inchi.MolFromInchi() function, to > convert InChI-format strings into Mol format representations. > > Firstly, I would like to express my gratitude for the excellent work you > have done in developing and maintaining the RDKit library, which has been > an invaluable resource in my research. The library has consistently > delivered high-quality results in various aspects of chemical informatics, > and I appreciate your dedication to its development. > > However, I have encountered a specific issue with the > rdkit.Chem.inchi.MolFromInchi() function that I hope you can help me > understand and resolve. When attempting to convert InChI-format strings > generated by my tool, some of them fail with an error message reporting > "NaN." Since the rdkit.Chem.inchi.MolFromInchi() function calls C++ code, I > am unable to directly inspect its execution or source code to diagnose the > issue. > > My primary request is for assistance in understanding the internal > workings of the rdkit.Chem.inchi.MolFromInchi() function, specifically the > checking process or generation step that leads to the "NaN" error when > certain InChI-format strings are processed. It is crucial for my research > to determine at which point in the execution of this function my generated > InChI-formatted strings are considered unreasonable, as this information > will help me refine my tool's output to be compatible with RDKit. > > I understand that the RDKit library is a complex and comprehensive > toolkit, and I appreciate the complexity involved in diagnosing such > issues. However, any insights or guidance you can provide regarding the > problematic cases and the internal processes of the > rdkit.Chem.inchi.MolFromInchi() function would be immensely valuable to me > and would help me ensure the compatibility of my tool with RDKit. > > If possible, I would be grateful for access to relevant documentation or > insights into the specific error conditions that may lead to the "NaN" > result. Additionally, any suggestions or best practices for generating > InChI-format strings that are more likely to be successfully processed by > RDKit would be greatly appreciated. > > Thank you for your time and consideration. I look forward to your response > and hope that we can collaborate to resolve this issue and enhance the > compatibility of my tool with the RDKit library. > > Please feel free to reach out to me if you require any additional > information or if there are specific details about my tool or the > InChI-format strings that would aid in diagnosing the issue. > > Best regards, > > Dr. Dazhou Li > Shenyang University of Chemical Technology > _______________________________________________ > Rdkit-discuss mailing list > Rdkit-discuss@lists.sourceforge.net > https://lists.sourceforge.net/lists/listinfo/rdkit-discuss >
_______________________________________________ Rdkit-discuss mailing list Rdkit-discuss@lists.sourceforge.net https://lists.sourceforge.net/lists/listinfo/rdkit-discuss
