Question about input about rlaffinity

[SaisaiSun]

Hi baehaeli, Sorry for the bug in our codes. The bug has been fixed. The input file names are like these: 7lyj_ATOM.pdb(receptor) and 7lyj_MTB.sdf(ligand). Thank you for your interest! Let me know if you have any other problems about RLaffinity. Best, Saisai

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________________________________ From: baehaeli ***@***.***> Sent: Thursday, March 28, 2024 4:01 PM To: SaisaiSun/RLaffinity ***@***.***> Cc: Subscribed ***@***.***> Subject: [SaisaiSun/RLaffinity] Question about input (Issue #1) You don't often get email from ***@***.*** Learn why this is important<https://aka.ms/LearnAboutSenderIdentification> Hello, I am very interested in your work. Can you give the example of input? Also, When I try to run the code with pdb file of receptor input and sdf file of compound input, It give me error. image.png (view on web)<https://github.com/SaisaiSun/RLaffinity/assets/11719464/3fb43433-92c2-41bd-ab86-85c49272bb5b> — Reply to this email directly, view it on GitHub<#1>, or unsubscribe<https://github.com/notifications/unsubscribe-auth/ARLEFMHVQ4DNRD6JVLXQEUTY2PE6HAVCNFSM6AAAAABFMJUT6WVHI2DSMVQWIX3LMV43ASLTON2WKOZSGIYTENJZGUYTCMY>. You are receiving this because you are subscribed to this thread.Message ID: ***@***.***>

[baehaeli]

Thank you for your prompt response,

I attempted to manually download the PDB file and run the code, but encountered the error.
Could you kindly provide the specific files mentioned in your comment (7lyj_ATOM.pdb for the receptor and 7lyj_MTB.sdf for the ligand)? It seems these files are not available in the repository.

Your assistance with this matter would be greatly appreciated.

Best regards,

Haelee Bae