besmarts.sample module

besmarts.sample

Sample molecules based on internal coordinate SMARTS

besmarts.sample.sample_angles(cfg, gl, n=1)

besmarts.sample.sample_bonds(cfg, gl, n=1)

besmarts.sample.sample_ic(cfg, icgl, n=1)

besmarts.sample.sample_outofplanes(cfg, gl, n=1)

besmarts.sample.sample_torsions(cfg, gl, n=1)

besmarts.sample.sample_valence(cfg, gl, n=1)