schrodinger.application.matsci.maestrocmds module¶
Common Maestro commands.
Copyright Schrodinger, LLC. All rights reserved.
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schrodinger.application.matsci.maestrocmds.get_colors(palette=None, seed=None, n_colors=10, normalized=False)[source]¶ Return RGB color tuples.
- Parameters
palette (str) – if not a palette in PALETTES then this is the palette kwarg passed to seaborn.color_palette
seed (None or int) – if given randomize the RGB color tuples using the given seed
n_colors (int) – the number of colors to return
normalized (bool) – whether to normalize the RGB tuples
- Return type
list
- Returns
contains RGB color tuples
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schrodinger.application.matsci.maestrocmds.normalize_rgb_color(rgb)[source]¶ Normalize the given color.
- Parameters
rgb (tuple) – an RGB triple of integers in [0, 255]
- Return type
tuple
- Returns
normalized RGB triple of floats in [0, 1]
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schrodinger.application.matsci.maestrocmds.get_atoms_asl(idxs)[source]¶ Return the atoms ASL.
- Parameters
idxs (list(int)) – atom indices
- Return type
str
- Returns
the atoms ASL
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schrodinger.application.matsci.maestrocmds.execute_cmd(cmd)[source]¶ Execute the Maestro command.
- Parameters
cmd (str) – the Maestro command
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schrodinger.application.matsci.maestrocmds.color_atoms(rgb, idxs)[source]¶ Color atoms in the Maestro WS.
- Parameters
rgb (tuple) – an RGB triple of integers in [0, 255]
idxs (list(int)) – atom indices
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schrodinger.application.matsci.maestrocmds.color_atom_groups(all_idxs, rgbs=None)[source]¶ Color groups of atoms in the Maestro WS.
- Parameters
all_idxs (list(list(int))) – groups of atom indices
rgbs (list(tuple) or None) – RGB triples of integers in [0, 255] for coloring the different groups of atoms, if None then some defaults colors are used
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schrodinger.application.matsci.maestrocmds.select_all_atoms()[source]¶ Context manager to temporarily select all atoms in the Maestro WS.
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schrodinger.application.matsci.maestrocmds.select_atoms(index)[source]¶ Select specified atoms in Maestro WS
- Parameters
index (list) – list of atom indexes
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schrodinger.application.matsci.maestrocmds.color_by_element()[source]¶ Color all atoms in the Maestro WS by element.