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nx_chem_sildenafil_probe_test.nx

buildroot/runtime/nx_chem_sildenafil_probe_test.nx

4920 B114 linesdepth 10pulls 13 transitivereach 0 importersview sourcekind gate/prooftopic chem
docsdependenciesstructsconstsfunctions

about

nx_chem_sildenafil_probe_test.nx -- one-off SMILES parser probe. Goal: determine if the existing C2.1 SMILES parser handles the sildenafil SMILES (and if so what [M+H]+ it computes). Drives a real go/no-go decision for adding ED-class adulterants to the production DB. SMILES: CCCc1nn(C)c2c(=O)[nH]c(-c3cc(S(=O)(=O)N4CCN(C)CC4)ccc3OCC)nc12 Formula: C22H30N6O4S Published [M+H]+: 475.2127 expect_exit: 0 license_tier: ORIGINAL

dependencies 6 imports · 0 importers

nx_chem.nx nx_chem_molecule.nx nx_chem_smiles.nx nx_chem_periodic.nx nx_chem_valence.nx nx_chem_mass.nx nx_chem_sildenafil_probe_test.

imports: nx_chem.nxnx_chem_molecule.nxnx_chem_smiles.nxnx_chem_periodic.nxnx_chem_valence.nxnx_chem_mass.nx

imported by: nobody (leaf or entry point)

call flow from main pre-order; caps 40 nodes / depth 6 declared; ↻ = already shown

main nx_chem_parse_smiles nx_chem_mol_new smi_is_digit nx_chem_mol_atom nx_chem_mol_bond_add nx_chem_mol_bond smi_parse_bracket smi_is_digit ↻ smi_is_upper smi_is_lower smi_bracket_symbol_two_cha smi_bracket_symbol_single_ smi_aromatic_lower_to_z nx_chem_mol_atom_add smi_connect nx_chem_mol_atom ↻ nx_chem_mol_bond_add ↻ nx_chem_mol_bond ↻ smi_aromatic_lower_to_z ↻ smi_is_upper ↻ smi_organic_atom nx_chem_smiles_populate_st nx_chem_compute_implicit_h nx_chem_default_valence nx_chem_atom_bond_summary nx_chem_atomic_data_table_ nx_chem_mol_monoisotopic_m nx_chem_mol_mh_plus_q4 nx_chem_mol_monoisotopic_m ↻

structs

none

consts

none

functions

22func main() -> nx_exit
calls 5: nx_chem_parse_smilesnx_chem_compute_implicit_hnx_chem_atomic_data_table_118nx_chem_mol_monoisotopic_mass_q4nx_chem_mol_mh_plus_q4