prefer_coordgen(val::Int64)

Set to use CoordgenLibs for 2D coordinates generation.

Examples

prefer_coordgen(1)

set_2d_coords(mol::Mol, details::Union{Dict{String,Any},Nothing}=nothing)::Int16

Generate 2D coordinates.

Examples

mol = get_mol("CC(=O)Oc1ccccc1C(=O)O")
set_2d_coords(mol)

set_2d_coords_aligned(mol::Mol, template_mol::Mol, details::Union{Dict{String,Any},Nothing}=nothing)::Int16

Generate 2D coordinates aligned to a template mol.

Examples

mol = get_mol("CC(=O)Oc1ccccc1C(=O)O")
template = get_mol("CC(=O)Nc1ccc(O)cc1")
set_2d_coords(template)
set_2d_coords_aligned(mol, template_mol)

set_3d_coords(mol::Mol, details::Union{Dict{String,Any},Nothing}=nothing)::Int16

Generate 3D coordinates.

Examples

mol = get_mol("CC(=O)Oc1ccccc1C(=O)O")
set_3d_coords(mol)

has_coords(mol::Mol)::Int16

Check if the molecule has coords.

Examples

mol = get_mol("CC(=O)Oc1ccccc1C(=O)O")
has_coords(mol)