Hello, I need some help from you.

 

Im trying to save an entire library from sdf to pdb, I have opened it on mercury, but I dont know how to save the whole database into a pdb file, I can just select molecules one by one...Could you help me with this please?

 

Thank you!

Dear Jose,

you can use the python API to do this.  For example:

from ccdc import io
with io.EntryReader('/path/to/file.sdf') as reader, io.EntryWriter('/path/to/file.pdb') as writer:
    for entry in reader:
        writer.write(entry)

I hope this is helpful.  Please come back to me if anything needs clarification.

Best wishes
Richard

 

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