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    Python 1

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    tarun06
    This document describes a Python script that methylates amides in selected structures by combining Maestro commands with direct manipulation of the workspace structure. The script loads a methyl fragment, iterates through the project table to select each entry, includes only that entry in the workspace, finds any amide groups using a SMARTS pattern, and attaches the methyl group to each amide found. It concludes by noting that most results can be achieved through combinations of Maestro commands and direct workspace manipulation.

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    Python 1

    Uploaded by

    tarun06
    21 views1 page
    This document describes a Python script that methylates amides in selected structures by combining Maestro commands with direct manipulation of the workspace structure. The script loads a methyl fragment, iterates through the project table to select each entry, includes only that entry in the workspace, finds any amide groups using a SMARTS pattern, and attaches the methyl group to each amide found. It concludes by noting that most results can be achieved through combinations of Maestro commands and direct workspace manipulation.

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    This document describes a Python script that methylates amides in selected structures by combining Maestro commands with direct manipulation of the workspace structure. The script loads a methyl fragment, iterates through the project table to select each entry, includes only that entry in the workspace, finds any amide groups using a SMARTS pattern, and attaches the methyl group to each amide found. It concludes by noting that most results can be achieved through combinations of Maestro commands and direct workspace manipulation.

    Copyright:

    © All Rights Reserved
    Download as PDF, TXT or read online from Scribd
    Flag for inappropriate content
    Download as pdf or txt
    21 views1 page

    Python 1

    Uploaded by

    tarun06
    This document describes a Python script that methylates amides in selected structures by combining Maestro commands with direct manipulation of the workspace structure. The script loads a methyl fragment, iterates through the project table to select each entry, includes only that entry in the workspace, finds any amide groups using a SMARTS pattern, and attaches the methyl group to each amide found. It concludes by noting that most results can be achieved through combinations of Maestro commands and direct workspace manipulation.

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    The following script methylates amides in every selected structure by combining Maestro

    commands with direct manipulation of the Workspace structure for each selected entry:
    #methylate.py
    from schrodinger.maestro import maestro
    from schrodinger import structureutil
    from schrodinger import project
    def methylate():
    pt =maestro.project_table_get()
    maestro.command("fragment organic Methyl")
    for sel_entry in pt:
    eid =pt[sel_entry]['s_m_entry_name']
    maestro.command("entrywsincludeonly entry", eid )
    ct =maestro.workspace_get()
    amides =structureutil.evaluate_smarts( ct, "[H]NC(=O)" )
    for amide in amides:
    maestro.command("attach %d" %amide[0] )
    You can use practically any combination of Maestro commands and direct manipulations in the
    Workspace structure to achieve the results you want. We have also provided a similar function,
    project.getPropertyNames() that returns the property names.

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