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flo schwarz

Which fileendings are compatible?

Hi

I am looking forward to use your interesting tool. However, I was not able to use it with my molecules drawn on ACD/ChemSketch with the endings .cdx, .mol and .sk2. I get the error : “child process exited abnormally.”

Thank you for any helpful information.

Florian

  1. tool:molst

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    Baudilio Tejerina

    Hi Florian.

    Thanks so much for your interest and positive feedback.

    As you can see in the examples provided, the tool ‘MolST‘ takes only Cartesian coordinates as input. Each atom of the molecular structure must be specified in a single record (line) with the following 5-element syntax:

    ATOM Atomic_number X_coordinate Y_coordinate Z_coordinate

    e.g: The molecule of carbon monoxide (CO) with the C atom in the center (origin) of coordinates and the O atom at 1.3 units of length on the X axis may be:

    C 6.0 0.000 0.0000 0.000 O 8.0 1.30 0.0 0.00

    The format is free but you should provide all 5 parameters per atom.

    The formats ‘.cdx’, and ‘.sk2’ that you indicate are unsupported by this version of the tool. The format of the ‘.mol’ files however are very similar to MolST‘s with the only difference that you need to add the atomic number after the symbol.

    Please let me know if this helps of you need further assistance.

    Regards, Baudilio

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