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nx_chem_mass_test.nx

buildroot/runtime/nx_chem_mass_test.nx

11101 B251 linesdepth 10pulls 13 transitivereach 0 importersview sourcekind gate/prooftopic chem
docsdependenciesstructsconstsfunctions

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nx_chem_mass_test.nx -- C2.8a KAT for monoisotopic mass + ion m/z. All reference values from NIST WebBook (https://webbook.nist.gov/) and standard MS textbook references. 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_mass_test.nx

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 a_water nx_chem_atomic_data_table_ parse_with_h 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_mol_monoisotopic_m b_methane nx_chem_atomic_data_table_ ↻ parse_with_h ↻ nx_chem_mol_monoisotopic_m ↻ c_ethanol nx_chem_atomic_data_table_ ↻ parse_with_h ↻ nx_chem_mol_monoisotopic_m ↻ d_benzene nx_chem_atomic_data_table_ ↻

structs

none

consts

none

functions

18func parse_with_h(src: *u8, n: nx_int) -> *MolGraph
called by 10: a_waterb_methanec_ethanold_benzenee_ethanol_mh_plusf_ethanol_mh_minus+4 calls 2: nx_chem_parse_smilesnx_chem_compute_implicit_h
30func a_water() -> nx_int
called by 1: main calls 3: nx_chem_atomic_data_table_118parse_with_hnx_chem_mol_monoisotopic_mass_q4
45func b_methane() -> nx_int
called by 1: main calls 3: nx_chem_atomic_data_table_118parse_with_hnx_chem_mol_monoisotopic_mass_q4
59func c_ethanol() -> nx_int
called by 1: main calls 3: nx_chem_atomic_data_table_118parse_with_hnx_chem_mol_monoisotopic_mass_q4
80func d_benzene() -> nx_int
called by 1: main calls 3: nx_chem_atomic_data_table_118parse_with_hnx_chem_mol_monoisotopic_mass_q4
99func e_ethanol_mh_plus() -> nx_int
called by 1: main calls 3: nx_chem_atomic_data_table_118parse_with_hnx_chem_mol_mh_plus_q4
115func f_ethanol_mh_minus() -> nx_int
called by 1: main calls 3: nx_chem_atomic_data_table_118parse_with_hnx_chem_mol_mh_minus_q4
131func g_ethanol_mna_plus() -> nx_int
called by 1: main calls 3: nx_chem_atomic_data_table_118parse_with_hnx_chem_mol_mna_plus_q4
147func h_benzene_2h_plus() -> nx_int
called by 1: main calls 3: nx_chem_atomic_data_table_118parse_with_hnx_chem_mol_multi_charge_mh_q4
167func i_lead() -> nx_int
called by 1: main calls 3: nx_chem_atomic_data_table_118parse_with_hnx_chem_mol_monoisotopic_mass_q4
184func j_nacl_monoisotopic() -> nx_int
called by 1: main calls 3: nx_chem_atomic_data_table_118parse_with_hnx_chem_mol_monoisotopic_mass_q4
196func main() -> nx_exit
calls 10: a_waterb_methanec_ethanold_benzenee_ethanol_mh_plusf_ethanol_mh_minus+4