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# 1. Identify all SMILES strings that specify stereochemistry
# 2. Find a way to encode whether the specified stereochemistry is being respected
# 3. Screen all of the trajectories

from bayes_implicit_solvent.solvation_free_energy import db, smiles_list, mol_top_sys_pos_list


smiles_list[0]

stereo_smiles = [(i, s) for (i, s) in enumerate(smiles_list) if ('/' in s) or ('\\' in s)]
len(stereo_smiles)

stereo_smiles = [(i, s) for (i, s) in enumerate(smiles_list) if ('@' in s) or ('/' in s) or ('\\' in s)]
len(stereo_smiles)

for (i,s) in stereo_smiles[::-1]: print(s)

stereo_smiles



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