fragmenstein.walton package

The class Walton is split into multiple files.

class fragmenstein.walton.Walton(mols: List[Mol], superposed: bool = False)[source]

Bases: WaltonAdvMove, WaltonArt, WaltonPolygon

This is a diagnostic/demo class. It superposes molecules for merging to test a hypothesis. In the Frankenstein novel, (Captain Walton is told the story of the creation of Adam by Victor Frankenstein. Basically he is just a spectator but actually allows the story to be known: this class does nothing bar demonstrate what can be done)

Given a list of mols (or smiles as named arguments via the from_smiles classmethod), It superposes them via the superpose_by_mcs or superpose_by_map methods. Calling the instance, will merge molecules and yield the merged molecule. The initial molecules are stored as a list in the attribute mols. The merged molecule is stored in the attribute merged.

Walton has some methods to speed up operations

demo = Walton.from_smiles(spiropentadiene='C1=CC21C=C2')
demo.ring_on_plane(mol_idx=0, ring_idx=1)
demo.print_coords(mol_idx=0)

Walton is aimed at making life easier to set up an artificial merger condition and show it.

demo = Walton.from_smiles(resorcinol='c1ccc(O)cc1O', eugenol='Oc1ccc(cc1OC)CC=C') # create instance
demo.superpose_by_map({(0,1):{4:0, 3:1, 2:2}})  # superpose molecules by atom indices
demo()  # merge (Fragmenstein's Monster)
demo.show()  # show 2d, names and 3d

The latter is equivalent to:

display(demo)
demo.to_nglview()

The key feature of the class is that it allows easy transformations

demo = Walton.from_smiles(furan=’c1ccco1’) display(demo) # find atom numbers w/o counting demo.ring_on_plane(mol_idx=0) # flat on xy demo.atom_on_axis(mol_idx=0, atom_idx=4, axis=’x’) # ox on axis # the atom_idx can be actually be passed a Geometry.Point3D: demo.atom_on_axis(mol_idx=0,

atom_idx=demo.get_centroid_of_atoms(1, 2, mol_idx=0),

axis=’x’)

__init__(mols: List[Mol], superposed: bool = False)

To initialised from SMILES use the classmethod .from_smiles. These are assumed to have a conformer. The mols will be assigned a property _color based on the class attribute color_scales. By default it uses fragmenstein.branding.divergent_colors

Parameters:

mols – list of mols
superposed – are they superposed? sets the namesake argument that does nothing ATM

atom_on_axis(mol_idx: int, atom_idx: int | Point3D, axis: str): Rotate the mol at mol_idx (int) in the attribite mols (List[Chem.Mol]) so that atom at atom_idx is on a plane (eg. ‘xy’, ‘yz’ or ‘xz’). This calls atom_on_plane as an axis in on two axis planes

atom_on_plane(mol_idx: int, atom_idx: int | Point3D, plane: str)

Rotate the mol at mol_idx (int) in the attribite mols (List[Chem.Mol]) so that atom at atom_idx is on a plane (eg. ‘xy’, ‘yz’ or ‘xz’).

It does so by getting the angle subtended by the position on the axis that is not on that plane and rotating it away.

Say, a point on the plane of the axes x and y have a z position of zero. A point that is not can be rotated in the opposite direction of the angle between the z position (the opposite leg) and either the x or y position (the adjecent leg) around the third axis (y or x), thus removing the z position. The angle in radians is the inverse tangent of the ratio of the opposite over the adjencent.

atom_to_origin(mol_idx: int, atom_idx: int | Point3D): Translate to origin.

color_in(skip_feija=False)

assigns a color property to a mol based on color_scales of correct length

The first colour is the Fragmenstein colour (feijoa). Setting color_in(False) will skip it, allowing it to be used later on.

Gets called by __init__ and duplicate.

color_scales = {1: ['#AED882'], 2: ['#AED882', '#E9B9FF'], 3: ['#AED882', '#81D5FF', '#FFAFD0'], 4: ['#AED882', '#48DEE9', '#E9B9FF', '#FFB7AA'], 5: ['#AED882', '#3FE1D5', '#B0CAFF', '#FFAFEB', '#FEBD94'], 6: ['#AED882', '#4BE2C7', '#81D5FF', '#E9B9FF', '#FFAFD0', '#F5C287'], 7: ['#AED882', '#58E1BC', '#5EDBF5', '#C3C5FF', '#FFB1F4', '#FFB3BA', '#EDC580'], 8: ['#AED882', '#63E1B4', '#48DEE9', '#9FCFFF', '#E9B9FF', '#FFAEE1', '#FFB7AA', '#E7C87C'], 9: ['#AED882', '#6BE0AE', '#3FE0DE', '#81D5FF', '#CCC2FF', '#FEB2F9', '#FFAFD0', '#FFBA9D', '#E2CA79'], 10: ['#AED882', '#72E0A9', '#3FE1D5', '#68DAF9', '#B0CAFF', '#E9B9FF', '#FFAFEB', '#FFB2C1', '#FEBD94', '#DDCB78'], 11: ['#AED882', '#78DFA5', '#44E1CD', '#55DDF1', '#97D1FF', '#D2C1FF', '#FBB3FC', '#FFAFDC', '#FFB4B4', '#F9C08D', '#DACD77'], 12: ['#AED882', '#7DDFA1', '#4BE2C7', '#48DEE9', '#81D5FF', '#BBC7FF', '#E9B9FF', '#FFB0F1', '#FFAFD0', '#FFB7AA', '#F5C287', '#D6CE77'], 13: ['#AED882', '#81DF9F', '#51E1C1', '#41E0E1', '#6ED9FB', '#A6CDFF', '#D6BFFF', '#F8B4FE', '#FFAFE5', '#FFB1C4', '#FFB9A1', '#F1C483', '#D4CF76'], 14: ['#AED882', '#84DE9C', '#58E1BC', '#3EE1DB', '#5EDBF5', '#92D2FF', '#C3C5FF', '#E9B9FF', '#FFB1F4', '#FFAFDA', '#FFB3BA', '#FFBB9A', '#EDC580', '#D1CF76'], 15: ['#AED882', '#87DE9A', '#5DE1B8', '#3FE1D5', '#52DDEF', '#81D5FF', '#B0CAFF', '#D9BEFF', '#F6B4FF', '#FFAFEB', '#FFAFD0', '#FFB5B1', '#FEBD94', '#EAC77E', '#CFD077'], 16: ['#AED882', '#8ADE99', '#63E1B4', '#42E1D0', '#48DEE9', '#71D8FC', '#9FCFFF', '#C8C4FF', '#E9B9FF', '#FFB1F7', '#FFAEE1', '#FFB1C6', '#FFB7AA', '#FBBF8F', '#E7C87C', '#CDD177'], 17: ['#AED882', '#8CDD97', '#67E1B1', '#46E1CB', '#42DFE3', '#64DAF7', '#8FD2FF', '#B8C8FF', '#DBBEFF', '#F5B5FF', '#FFB0EF', '#FFAFD8', '#FFB2BE', '#FFB8A3', '#F8C18B', '#E4C97A', '#CCD177'], 18: ['#AED882', '#8EDD96', '#6BE0AE', '#4BE2C7', '#3FE0DE', '#59DCF2', '#81D5FF', '#A9CCFF', '#CCC2FF', '#E9B9FF', '#FEB2F9', '#FFAFE6', '#FFAFD0', '#FFB4B6', '#FFBA9D', '#F5C287', '#E2CA79', '#CAD177'], 19: ['#AED882', '#90DD94', '#6FE0AB', '#4FE2C3', '#3EE1D9', '#50DDED', '#74D8FD', '#9AD0FF', '#BEC7FF', '#DCBDFF', '#F4B5FF', '#FFB0F2', '#FFAEDE', '#FFB0C8', '#FFB5B0', '#FFBC98', '#F2C384', '#DFCB78', '#C9D278'], 20: ['#AED882', '#91DD93', '#72E0A9', '#54E1BF', '#3FE1D5', '#48DEE9', '#68DAF9', '#8DD3FF', '#B0CAFF', '#CFC1FF', '#E9B9FF', '#FCB3FB', '#FFAFEB', '#FFAFD7', '#FFB2C1', '#FFB7AA', '#FEBD94', '#F0C482', '#DDCB78', '#C7D278'], 21: ['#AED882', '#93DC93', '#75E0A7', '#58E1BC', '#41E1D1', '#43DFE4', '#5EDBF5', '#81D5FF', '#A3CEFF', '#C3C5FF', '#DEBDFF', '#F3B6FF', '#FFB1F4', '#FFAFE3', '#FFAFD0', '#FFB3BA', '#FFB8A4', '#FCBF90', '#EDC580', '#DBCC77', '#C6D278'], 22: ['#AED882', '#94DC92', '#78DFA5', '#5CE1B9', '#44E1CD', '#40E0E0', '#55DDF1', '#75D7FE', '#97D1FF', '#B6C9FF', '#D2C1FF', '#E9B9FF', '#FBB3FC', '#FFAFEE', '#FFAFDC', '#FFB0C9', '#FFB4B4', '#FFBA9F', '#F9C08D', '#EBC67E', '#DACD77', '#C5D378'], 23: ['#AED882', '#95DC91', '#7BDFA3', '#5FE1B6', '#47E2CA', '#3FE0DC', '#4EDEED', '#6BD9FA', '#8BD3FF', '#AACCFF', '#C7C4FF', '#DFBCFF', '#F2B6FF', '#FFB1F6', '#FFAFE7', '#FFAFD6', '#FFB1C3', '#FFB5AF', '#FFBB9B', '#F7C18A', '#E9C77D', '#D8CD77', '#C4D379'], 24: ['#AED882', '#96DC90', '#7DDFA1', '#63E1B4', '#4BE2C7', '#3EE1D8', '#48DEE9', '#62DBF7', '#81D5FF', '#9FCFFF', '#BBC7FF', '#D4C0FF', '#E9B9FF', '#F9B3FD', '#FFB0F1', '#FFAEE1', '#FFAFD0', '#FFB2BD', '#FFB7AA', '#FFBC97', '#F5C287', '#E7C87C', '#D6CE77', '#C3D379'], 25: ['#AED882', '#97DC90', '#7FDFA0', '#66E1B2', '#4EE2C4', '#3FE1D5', '#44DFE5', '#5ADCF3', '#77D7FE', '#94D1FF', '#B0CAFF', '#CAC3FF', '#E0BCFF', '#F1B6FF', '#FFB2F8', '#FFAFEB', '#FFAFDB', '#FFB0CA', '#FFB3B7', '#FFB8A5', '#FEBD94', '#F3C385', '#E5C97B', '#D5CE76', '#C3D379'], 26: ['#AED882', '#98DC8F', '#81DF9F', '#69E1B0', '#51E1C1', '#41E1D2', '#41E0E1', '#53DDEF', '#6ED9FB', '#8AD3FF', '#A6CDFF', '#BFC6FF', '#D6BFFF', '#E9B9FF', '#F8B4FE', '#FFB0F3', '#FFAFE5', '#FFAFD5', '#FFB1C4', '#FFB5B2', '#FFB9A1', '#FCBE91', '#F1C483', '#E3C97A', '#D4CF76', '#C2D479'], 27: ['#AED882', '#99DC8E', '#83DE9D', '#6BE0AE', '#55E1BE', '#43E1CF', '#3FE0DE', '#4DDEEC', '#65DAF8', '#81D5FF', '#9CCFFF', '#B5C9FF', '#CCC2FF', '#E0BCFF', '#F1B6FF', '#FEB2F9', '#FFAFED', '#FFAEDF', '#FFAFD0', '#FFB2BF', '#FFB6AE', '#FFBA9D', '#FABF8E', '#EFC582', '#E2CA79', '#D2CF76', '#C1D47A'], 28: ['#AED882', '#9ADB8E', '#84DE9C', '#6EE0AC', '#58E1BC', '#45E1CC', '#3EE1DB', '#48DEE9', '#5EDBF5', '#78D7FF', '#92D2FF', '#ABCCFF', '#C3C5FF', '#D7BFFF', '#E9B9FF', '#F7B4FF', '#FFB1F4', '#FFAFE8', '#FFAFDA', '#FFB0CA', '#FFB3BA', '#FFB7AA', '#FFBB9A', '#F8C08C', '#EDC580', '#E0CA79', '#D1CF76', '#C0D47A'], 29: ['#AED882', '#9BDB8D', '#86DE9B', '#70E0AA', '#5BE1BA', '#48E2C9', '#3FE1D8', '#45DFE5', '#57DCF2', '#70D8FC', '#89D4FF', '#A2CEFF', '#B9C8FF', '#CEC2FF', '#E1BCFF', '#F0B7FF', '#FDB2FA', '#FFB0F0', '#FFAFE3', '#FFAFD5', '#FFB1C5', '#FFB4B5', '#FFB8A6', '#FFBC97', '#F7C189', '#ECC67F', '#DFCB78', '#D0D076', '#C0D47A'], 30: ['#AED882', '#9BDB8D', '#87DE9A', '#72E0A9', '#5DE1B8', '#4BE2C7', '#3FE1D5', '#42E0E2', '#52DDEF', '#68DAF9', '#81D5FF', '#99D0FF', '#B0CAFF', '#C6C4FF', '#D9BEFF', '#E9B9FF', '#F6B4FF', '#FFB1F6', '#FFAFEB', '#FFAFDE', '#FFAFD0', '#FFB2C1', '#FFB5B1', '#FFB9A2', '#FEBD94', '#F5C287', '#EAC77E', '#DDCB78', '#CFD077', '#BFD47A'], 31: ['#AED882', '#9CDB8D', '#89DE99', '#74E0A7', '#60E1B6', '#4DE2C4', '#41E1D2', '#40E0DF', '#4DDEEC', '#61DBF6', '#79D7FF', '#90D2FF', '#A7CDFF', '#BDC7FF', '#D0C1FF', '#E1BCFF', '#F0B7FF', '#FCB3FB', '#FFB0F1', '#FFAFE6', '#FFAFD9', '#FFB0CB', '#FFB2BC', '#FFB6AD', '#FFBA9F', '#FDBE91', '#F3C386', '#E8C77D', '#DCCC77', '#CED077', '#BFD47A'], 32: ['#AED882', '#9CDB8C', '#8ADE99', '#76E0A6', '#63E1B4', '#50E2C2', '#42E1D0', '#3FE0DD', '#48DEE9', '#5BDCF3', '#71D8FC', '#88D4FF', '#9FCFFF', '#B4C9FF', '#C8C4FF', '#DABEFF', '#E9B9FF', '#F6B5FF', '#FFB1F7', '#FFAFED', '#FFAEE1', '#FFAFD4', '#FFB1C6', '#FFB3B8', '#FFB7AA', '#FFBB9C', '#FBBF8F', '#F2C384', '#E7C87C', '#DBCC77', '#CDD177', '#BED47B'], 33: ['#AED882', '#9DDB8C', '#8BDD98', '#78DFA5', '#65E1B2', '#53E1C0', '#44E1CD', '#3EE1DA', '#45DFE6', '#55DDF1', '#6AD9FA', '#81D5FF', '#97D1FF', '#ACCBFF', '#C0C6FF', '#D2C1FF', '#E2BBFF', '#EFB7FF', '#FBB3FC', '#FFB0F3', '#FFAFE8', '#FFAFDC', '#FFAFD0', '#FFB1C2', '#FFB4B4', '#FFB8A6', '#FFBC99', '#F9C08D', '#F0C483', '#E6C87B', '#DACD77', '#CCD177', '#BED57B'], 34: ['#AED882', '#9EDB8C', '#8CDD97', '#7ADFA3', '#67E1B1', '#55E1BE', '#46E1CB', '#3FE1D7', '#42DFE3', '#50DDEE', '#64DAF7', '#79D7FF', '#8FD2FF', '#A4CDFF', '#B8C8FF', '#CAC3FF', '#DBBEFF', '#E9B9FF', '#F5B5FF', '#FFB2F8', '#FFB0EF', '#FFAFE4', '#FFAFD8', '#FFB0CB', '#FFB2BE', '#FFB5B0', '#FFB8A3', '#FFBC96', '#F8C18B', '#EFC581', '#E4C97A', '#D8CD77', '#CCD177', '#BDD57B'], 35: ['#AED882', '#9EDB8B', '#8DDD96', '#7BDFA2', '#69E1AF', '#58E1BC', '#48E2C9', '#3FE1D5', '#41E0E1', '#4CDEEB', '#5EDBF5', '#72D8FD', '#88D4FF', '#9CCFFF', '#B0CAFF', '#C3C5FF', '#D4C0FF', '#E2BBFF', '#EFB7FF', '#FAB3FD', '#FFB1F4', '#FFAFEB', '#FFAEE0', '#FFAFD4', '#FFB1C7', '#FFB3BA', '#FFB6AD', '#FFB9A0', '#FEBD94', '#F6C189', '#EDC580', '#E3C97A', '#D7CD77', '#CBD177', '#BDD57B'], 36: ['#AED882', '#9EDB8B', '#8EDD96', '#7DDFA1', '#6BE0AE', '#5AE1BA', '#4BE2C7', '#40E1D3', '#3FE0DE', '#48DEE9', '#59DCF2', '#6CD9FB', '#81D5FF', '#95D1FF', '#A9CCFF', '#BBC7FF', '#CCC2FF', '#DCBEFF', '#E9B9FF', '#F4B5FF', '#FEB2F9', '#FFB0F1', '#FFAFE6', '#FFAFDB', '#FFAFD0', '#FFB1C3', '#FFB4B6', '#FFB7AA', '#FFBA9D', '#FDBE92', '#F5C287', '#ECC67F', '#E2CA79', '#D6CE77', '#CAD177', '#BDD57B'], 37: ['#AED882', '#9FDB8B', '#8FDD95', '#7EDFA0', '#6DE0AC', '#5CE1B8', '#4DE2C5', '#42E1D0', '#3FE0DC', '#45DFE6', '#54DDF0', '#66DAF8', '#7AD7FF', '#8ED3FF', '#A1CEFF', '#B4C9FF', '#C5C5FF', '#D5C0FF', '#E3BBFF', '#EFB7FF', '#F9B4FD', '#FFB1F6', '#FFAFED', '#FFAFE2', '#FFAFD7', '#FFB0CC', '#FFB2BF', '#FFB4B3', '#FFB7A7', '#FFBB9B', '#FBBF90', '#F4C386', '#EBC67E', '#E1CA79', '#D5CE76', '#C9D277', '#BCD57B'], 38: ['#AED882', '#9FDB8B', '#90DD94', '#80DF9F', '#6FE0AB', '#5FE1B7', '#4FE2C3', '#43E1CE', '#3EE1D9', '#43DFE4', '#50DDED', '#61DBF6', '#74D8FD', '#87D4FF', '#9AD0FF', '#ADCBFF', '#BEC7FF', '#CEC2FF', '#DCBDFF', '#E9B9FF', '#F4B5FF', '#FDB2FA', '#FFB0F2', '#FFAFE9', '#FFAEDE', '#FFAFD3', '#FFB0C8', '#FFB2BC', '#FFB5B0', '#FFB8A4', '#FFBC98', '#FABF8E', '#F2C384', '#E9C77D', '#DFCB78', '#D5CE76', '#C9D278', '#BCD57B'], 39: ['#AED882', '#A0DB8A', '#91DD94', '#81DF9F', '#71E0AA', '#61E1B5', '#51E1C1', '#45E1CC', '#3FE1D7', '#41E0E1', '#4CDEEB', '#5BDCF4', '#6ED9FB', '#81D5FF', '#93D1FF', '#A6CDFF', '#B7C9FF', '#C7C4FF', '#D6BFFF', '#E3BBFF', '#EFB7FF', '#F8B4FE', '#FFB1F7', '#FFAFEE', '#FFAFE5', '#FFAFDB', '#FFAFD0', '#FFB1C4', '#FFB3B8', '#FFB6AD', '#FFB9A1', '#FFBC96', '#F9C08C', '#F1C483', '#E8C77C', '#DECB78', '#D4CF76', '#C8D278', '#BBD57C'], 40: ['#AED882', '#A0DB8A', '#91DD93', '#82DE9E', '#72E0A9', '#63E1B4', '#54E1BF', '#47E1CA', '#3FE1D5', '#40E0DF', '#48DEE9', '#57DCF1', '#68DAF9', '#7AD6FF', '#8DD3FF', '#9FCFFF', '#B0CAFF', '#C1C6FF', '#CFC1FF', '#DDBDFF', '#E9B9FF', '#F3B5FF', '#FCB3FB', '#FFB0F3', '#FFAFEB', '#FFAEE1', '#FFAFD7', '#FFB0CC', '#FFB2C1', '#FFB4B5', '#FFB7AA', '#FFBA9E', '#FEBD94', '#F7C18A', '#F0C482', '#E7C87C', '#DDCB78', '#D3CF76', '#C7D278', '#BBD57C'], 41: ['#AED882', '#A0DA8A', '#92DD93', '#83DE9D', '#74E0A8', '#64E1B3', '#56E1BD', '#49E2C8', '#40E1D3', '#3FE0DD', '#46DFE6', '#53DDEF', '#63DAF7', '#74D7FE', '#87D4FF', '#98D0FF', '#AACCFF', '#BAC8FF', '#C9C3FF', '#D7BFFF', '#E3BBFF', '#EEB7FF', '#F8B4FE', '#FFB2F8', '#FFB0F0', '#FFAFE7', '#FFAFDD', '#FFAFD3', '#FFB0C8', '#FFB2BD', '#FFB5B2', '#FFB7A7', '#FFBB9C', '#FDBE92', '#F6C189', '#EEC581', '#E6C87B', '#DCCC78', '#D2CF76', '#C7D278', '#BBD57C'], 42: ['#AED882', '#A1DA8A', '#93DC93', '#84DE9C', '#75E0A7', '#66E1B1', '#58E1BC', '#4BE2C7', '#41E1D1', '#3EE1DB', '#43DFE4', '#4FDDED', '#5EDBF5', '#6FD8FC', '#81D5FF', '#92D2FF', '#A3CEFF', '#B3CAFF', '#C3C5FF', '#D1C1FF', 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static create_polygon(n=6, radius=1.5, x0=0.0, y0=0.0, z0=0.0, star=False, bond_type: BondType = rdkit.Chem.rdchem.BondType.SINGLE, starting_mol: Mol | None = None, name='polygon'): Creates a xy flat polygon or star of radius radius with n sides.

duplicate(mol_idx: int): Duplicate the molecule at a given index. And fix colours.

experimental_rotate(mol_idx: int, angle_x: float, angle_y: float, angle_z: float, degrees: bool = True)

THIS HAS A BUG.

Rotate a molecule around a give set of angles, in degrees pivoting on the origin. These are Tait-Bryan angles. There is a bug in here. Use rotate instead.

To pivot around a given atom has to translate the pivot point to the origin, rotate and translate back again. If this is gibberish, please look up affine transform 4x4 matrices.

flatten_trio(mol_idx: int, atom_idcs: Tuple[int, int, int], primary_axis: str = 'x', secondary_axis: str = 'y', first_to_origin: bool = True)

Give three atom indices place the first and third on the primary axis and the second on the plane with a second axis.

Say there’s a propane and the axes are 1ary=x and 2ary=y then this method will place the triangle along the x axis, flat on the xy plane, with no z elevation.

classmethod from_smiles(superposed: bool = False, add_Hs: bool = False, **name2smiles: str): Load from SMILES. provided as named arguments: from_smiles(bezene='c1ccccc1',..)

get_centroid_of_atoms(*idx_or_points: int | Point3D, mol_idx: int = -1) → Point3D

centroid of atoms is the euclidean mean of the atoms

if a whole ring is wanted see get_centroid_of_ring

get_centroid_of_ring(mol_idx: int, ring_idx: int = 0) → Point3D

centroid of ring is the euclidean mean of the ring’s atoms

if only some atoms are wanted see get_centroid_of_atoms

get_mol(mol_idx: int) → Mol

Type dispatched method:

Gets the molecule in .mols with index mol_idx
returns the molecule provided as mol

The latter route is not used within the module but does mean one could pass a mol instead of a mol_idx…

get_point(atom_idx: int | Point3D, mol_idx: int = -1) → Point3D: Given atom index and mol index return a point. If a point itself is given, return that.

get_ring_radius(mol_idx: int, ring_idx: int = 0) → float: Get the distance to the centroid to the first atom in the ring.

print_coords(mol_idx: int = 0, no_hydrogens: bool = True)

refresh_nglview(view: <Mock name='MolNGLWidget' id='133176890126032'>, *others: ~rdkit.Chem.rdchem.Mol) → None

In Walton altering hits manually does not have an effect on the NGLWidget, but altering hits has no bad juju unlike Monster where altering the .mols can have a detrimental effect, due to the lack of the sanitisation from the monster.fix_mols(mols) call.

Parameters:: view
Returns:

ring_on_plane(mol_idx: int, ring_idx: int = 0, plane: str = 'yx', centroid_to_origin: bool = True)

Place the ring flat on a plane. The maths is shoddy and as a result there may be a bit of offset.

centroid_to_origin=False may not fully keep the centroid in place.

rotate(mol_idx: int, theta: float, axis: str, degrees: bool = True)

Rotate a molecule around a give angle on an axis. This is coded terribly.

To pivot around a given atom has to translate the pivot point to the origin, rotate and translate back again. If this is gibberish, please look up affine transform 4x4 matrices.

This is not done by Euler angle because its a one off thing.

show(to_display: bool = False, show_positioned_mol: bool = True, viewer_mode='rdkit') → view' id='133176890420560'>, str]: Shows the structures in 3d and behaves like Monster.show display(self) will show in 2d molecules…

show3d() → None: Shows the structures both in 2d and 3d. Which is weird. Hence the deprecation.

superpose_by_map(maps: Dict[Tuple[int, int], Dict[int, int]]): The map is a dict of a tuple of two indices: the moving one and the fixed mol. The items are dictionary of atom indices from the former and the correspondance in the latter.

superpose_by_mcs(fixed_mol_idx=-1, **mcs_settings): Aligns by MCS. The fix molecule is the last molecule unless specified.

to_nglview() → <Mock name='MolNGLWidget' id='133176890126032'>: ` generates a NGLWidget (IPython.display.display will show it) with the compounds and the merged if present. The colours will be those in the Chem.Mol’s property _color.

transform(mol_idx: int, transform_matrix: array): Applies an affine transform 4x4 matrix to mol_idx. Use translate or rotate.

translate(mol_idx: int, x: float, y: float, z: float): Move the molecule at index mol_idx of .mols.

translate_by_point(mol_idx: int, point: Point3D, scale: float = 1): Translate by the vector point (rdkit.Geometry.Point3D). Setting scale to -1 will subtract the point as seen

translate_parallel(mol_idx: int, distance: float, base_atom_idx: int | Point3D, pointer_atom_idx: int | Point3D, ref_mol_idx: int | None = None)