A collection of numerous useful functions and classes for working with
Maestro.
Copyright Schrodinger, LLC. All rights reserved.
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get_atoms_from_uid(workspace_st,
uid) |
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create_atom_tag(st,
tag,
value=None)
Creates one or more atom properties for all atoms in CT. |
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mark_atom(st,
tag,
value,
atom=[ ] ,
asl='
' )
Sets value (given by the 'value' argument) to atom property (given by
the 'tag' argument) for selected atoms in the CT. |
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get_entry_id(entry_name)
Returns the entry ID of the entry whose entry name being
'entry_name', or None if there is no such an entry. |
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duplicate_entry(entry_id)
Makes a copy of an entry, and returns the ID of the copy entry (i.e.,
the new entry). |
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get_entryname_prefix(suggested_prefix='
' )
Returns a string to be used as a prefix of entry names so that the
resulted entry name is guaranteed to be different from those existing
at the time of getting this prefix. |
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end_drawing()
Turns off the drawing mechanism and cleans up. |
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draw_arrow(atom_from,
atom_to,
color=' green ' ,
radius=0.15,
transparency=0.0,
resolution=36)
Draws an arrowed line from 'atom_from' to 'atom_to'. |
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draw_1_arrow(atom_from,
atom_to,
color=' green ' ,
radius=0.15,
transparency=0.5,
resolution=36)
Similar to draw_arrow. |
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clean_drawing()
Erases all drawings. |
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noautofit_call(callback)
Supresses autofit preference when calling to 'callback'. |
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autoprojectsync_call(callback)
Temporarily sets 'projectsync' preference to 'auto' before calling to
'callback'. |
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nofitgrow_call(callback)
Temporarily sets 'fitgrow' preference to 'false' before calling to
'callback'. |
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depreference_call(callback) |
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ball_atom(st,
atoms,
should_ball=True) |
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paint_asl(st,
asl,
color)
Colors the selected atoms as given by 'asl'. |
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