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
