📦 smiles-scripts

14 pages

C

cdkcif2sdf(1)convert CIF to SDF✨
cdkcif2smiles(1)convert CIF to SMILES✨
cdkcif2xyz(1)convert CIF to XYZ✨
cdkdepict(1)draw SVG image for SMILES✨
cdkrecharge(1)adjust charges in SMILES✨
cdksdf2inchi(1)convert SDF to InChI✨
cdksdf2smiles(1)convert SDF to SMILES✨
cml-to-smi(1)convert CML to SMILES✨

S

sdf-to-smi(1)convert SDF to SMILES✨
smi_canonicalise(1)canonicalise SMILES✨
smi_check(1)warn about unusual features in SMILES✨
smi_check_racemate(1)output chirality status for SMILES✨
smi_chemical_formula(1)compute chemical formula from SMILES✨
smi_isomorphism(1)detect isomorphism between SMILES✨